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Benzenesulfonamide, 4-[3-(3-chlorophenoxy)-1-piperidinyl]-

Iupac Name:4-[3-(3-chlorophenoxy)piperidin-1-yl]benzenesulfonamide
CAS No.: 827322-95-2
Molecular Weight:366.9
Modify Date.: 2022-11-03 03:44
1. Names and Identifiers
1.1 Name
Benzenesulfonamide, 4-[3-(3-chlorophenoxy)-1-piperidinyl]-
1.2 Synonyms

4-[3-(3-chlorophenoxy)piperidin-1-yl]benzenesulfonamideCTK3D6939DTXSID30458550

1.3 CAS No.
827322-95-2
1.4 CID
11199426
1.5 Molecular Formula
C17H19ClN2O3S (isomer)
1.6 Inchi
InChI=1S/C17H19ClN2O3S/c18-13-3-1-4-15(11-13)23-16-5-2-10-20(12-16)14-6-8-17(9-7-14)24(19,21)22/h1,3-4,6-9,11,16H,2,5,10,12H2,(H2,19,21,22)
1.7 InChIkey
XZJZOCCDEUOQRN-UHFFFAOYSA-N
1.8 Canonical Smiles
C1CC(CN(C1)C2=CC=C(C=C2)S(=O)(=O)N)OC3=CC(=CC=C3)Cl
1.9 Isomers Smiles
C1CC(CN(C1)C2=CC=C(C=C2)S(=O)(=O)N)OC3=CC(=CC=C3)Cl
2. Properties
2.1 PSA
81.01000
2.1 logP
4.88130
3. Computational chemical data
  • Molecular Weight: 366.9g/mol
  • Molecular Formula: C17H19ClN2O3S
  • Compound Is Canonicalized: True
  • XLogP3-AA: 3.5
  • Exact Mass: 366.0804913
  • Monoisotopic Mass: 366.0804913
  • Complexity: 503
  • Rotatable Bond Count: 4
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 5
  • Topological Polar Surface Area: 81
  • Heavy Atom Count: 24
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADceB7MABEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgYQQAAACB7h0CYwx4MABAKAACRCQHDCCBAhJwAIiBgObogOJiLFs5uHOCjkwBHY6AewQAAAAAQAAQAAAAAACAACAAAAAAAAAAAAAA==
5. Realated Product Infomation