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