N-[3-(azepan-1-ylsulfonyl)phenyl]benzenesulfonamide

C18H22N2O4S2 — CID 2919639

IUPACN-[3-(azepan-1-ylsulfonyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccccc1
InChIInChI=1S/C18H22N2O4S2/c21-25(22,17-10-4-3-5-11-17)19-16-9-8-12-18(15-16)26(23,24)20-13-6-1-2-7-14-20/h3-5,8-12,15,19H,1-2,6-7,13-14H2
InChIKeyNPDXELKJBXATGY-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.05
Rot. Bonds5

About N-[3-(azepan-1-ylsulfonyl)phenyl]benzenesulfonamide

N-[3-(azepan-1-ylsulfonyl)phenyl]benzenesulfonamide (PubChem CID 2919639) has the molecular formula C18H22N2O4S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is N-[3-(azepan-1-ylsulfonyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(azepan-1-ylsulfonyl)phenyl]benzenesulfonamide
PubChem CID2919639
Molecular FormulaC18H22N2O4S2
Molecular Weight394.52 g/mol
Exact Mass394.10
IUPAC NameN-[3-(azepan-1-ylsulfonyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccccc1
InChIInChI=1S/C18H22N2O4S2/c21-25(22,17-10-4-3-5-11-17)19-16-9-8-12-18(15-16)26(23,24)20-13-6-1-2-7-14-20/h3-5,8-12,15,19H,1-2,6-7,13-14H2
InChIKeyNPDXELKJBXATGY-UHFFFAOYSA-N
XLogP3.05
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 7996091
N-(3-morpholin-4-ylsulfonylphenyl)benzenesulfonamide
CID 6469836
3,4-dimethyl-N-(3-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 71903183
N-[3-(benzenesulfonamido)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 46474292
N-[3-(4-benzoylpiperazin-1-yl)sulfonylphenyl]benzenesulfonamide
CID 5295909
N-[3-(azepan-1-ylsulfonyl)phenyl]-2,4-difluorobenzenesulfonamide
CID 4996463
3-[(3-pyrrolidin-1-ylsulfonylphenyl)sulfamoyl]benzoate
CID 8015545
N-(3-piperidin-1-ylsulfonylphenyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 31064984
N-(3-piperidin-1-ylsulfonylphenyl)formamide
CID 168654481
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-phenylacetamide
CID 4785250
N-(3-methylsulfanylphenyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
CID 2696922
6-[(3-piperidin-1-ylsulfonylphenyl)carbamoyl]pyridine-2-carboxylic acid
CID 119179197

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-ylsulfonyl)phenyl]benzenesulfonamide?
The IUPAC name of N-[3-(azepan-1-ylsulfonyl)phenyl]benzenesulfonamide (CID 2919639) is N-[3-(azepan-1-ylsulfonyl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-[3-(azepan-1-ylsulfonyl)phenyl]benzenesulfonamide?
The canonical SMILES for N-[3-(azepan-1-ylsulfonyl)phenyl]benzenesulfonamide is O=S(=O)(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccccc1.
What is the InChIKey of N-[3-(azepan-1-ylsulfonyl)phenyl]benzenesulfonamide?
The InChIKey is NPDXELKJBXATGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S2/c21-25(22,17-10-4-3-5-11-17)19-16-9-8-12-18(15-16)26(23,24)20-13-6-1-2-7-14-20/h3-5,8-12,15,19H,1-2,6-7,13-14H2.
What are the key properties of N-[3-(azepan-1-ylsulfonyl)phenyl]benzenesulfonamide?
N-[3-(azepan-1-ylsulfonyl)phenyl]benzenesulfonamide has a molecular weight of 394.52 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-ylsulfonyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 2919639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).