N-[4-(azepan-1-ylsulfonyl)phenyl]-4-chlorobenzenesulfonamide

C18H21ClN2O4S2 — CID 19684562

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-4-chlorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H21ClN2O4S2/c19-15-5-9-17(10-6-15)26(22,23)20-16-7-11-18(12-8-16)27(24,25)21-13-3-1-2-4-14-21/h5-12,20H,1-4,13-14H2
InChIKeyVIOHUBXOFAKBRF-UHFFFAOYSA-N
MW428.96 g/mol
LogP3.71
Rot. Bonds5

About N-[4-(azepan-1-ylsulfonyl)phenyl]-4-chlorobenzenesulfonamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-4-chlorobenzenesulfonamide (PubChem CID 19684562) has the molecular formula C18H21ClN2O4S2 and a molecular weight of 428.96 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-4-chlorobenzenesulfonamide
PubChem CID19684562
Molecular FormulaC18H21ClN2O4S2
Molecular Weight428.96 g/mol
Exact Mass428.06
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-4-chlorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H21ClN2O4S2/c19-15-5-9-17(10-6-15)26(22,23)20-16-7-11-18(12-8-16)27(24,25)21-13-3-1-2-4-14-21/h5-12,20H,1-4,13-14H2
InChIKeyVIOHUBXOFAKBRF-UHFFFAOYSA-N
XLogP3.71
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.96
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-fluorophenyl)-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 134034160
4-bromo-N-(4-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 1274641
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-propan-2-ylbenzenesulfonamide
CID 19684566
1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(4-chlorophenyl)urea
CID 1011433
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzenesulfonamide
CID 19684568
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-chloro-2-fluorobenzenesulfonamide
CID 60532477
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-butan-2-ylbenzenesulfonamide
CID 19684570
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-ethoxybenzenesulfonamide
CID 21372462
4-chloro-N-[5-[(4-piperidin-1-ylsulfonylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100510355
1-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]sulfonylpyrrolidine
CID 126478456
N-[4-(azepan-1-yl)phenyl]-4-morpholin-4-ylsulfonylbenzenesulfonamide
CID 25358932
N-(4-piperidin-1-ylsulfonylphenyl)thiophene-2-sulfonamide
CID 1092315

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-4-chlorobenzenesulfonamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-4-chlorobenzenesulfonamide (CID 19684562) is N-[4-(azepan-1-ylsulfonyl)phenyl]-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-4-chlorobenzenesulfonamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-4-chlorobenzenesulfonamide is O=S(=O)(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(Cl)cc1.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-4-chlorobenzenesulfonamide?
The InChIKey is VIOHUBXOFAKBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O4S2/c19-15-5-9-17(10-6-15)26(22,23)20-16-7-11-18(12-8-16)27(24,25)21-13-3-1-2-4-14-21/h5-12,20H,1-4,13-14H2.
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-4-chlorobenzenesulfonamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-chlorobenzenesulfonamide has a molecular weight of 428.96 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-4-chlorobenzenesulfonamide is sourced from PubChem (CID 19684562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).