5-(azepane-1-carbonyl)-N-benzyl-2-chlorobenzenesulfonamide

C20H23ClN2O3S — CID 9314912

IUPAC5-(azepane-1-carbonyl)-N-benzyl-2-chlorobenzenesulfonamide
SMILESO=C(c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)N1CCCCCC1
InChIInChI=1S/C20H23ClN2O3S/c21-18-11-10-17(20(24)23-12-6-1-2-7-13-23)14-19(18)27(25,26)22-15-16-8-4-3-5-9-16/h3-5,8-11,14,22H,1-2,6-7,12-13,15H2
InChIKeyGAEYVARTCLBNQL-UHFFFAOYSA-N
MW406.94 g/mol
LogP3.83
Rot. Bonds5

About 5-(azepane-1-carbonyl)-N-benzyl-2-chlorobenzenesulfonamide

5-(azepane-1-carbonyl)-N-benzyl-2-chlorobenzenesulfonamide (PubChem CID 9314912) has the molecular formula C20H23ClN2O3S and a molecular weight of 406.94 g/mol. Its IUPAC name is 5-(azepane-1-carbonyl)-N-benzyl-2-chlorobenzenesulfonamide.

Molecular Properties

Compound Name5-(azepane-1-carbonyl)-N-benzyl-2-chlorobenzenesulfonamide
PubChem CID9314912
Molecular FormulaC20H23ClN2O3S
Molecular Weight406.94 g/mol
Exact Mass406.11
IUPAC Name5-(azepane-1-carbonyl)-N-benzyl-2-chlorobenzenesulfonamide
SMILESO=C(c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)N1CCCCCC1
InChIInChI=1S/C20H23ClN2O3S/c21-18-11-10-17(20(24)23-12-6-1-2-7-13-23)14-19(18)27(25,26)22-15-16-8-4-3-5-9-16/h3-5,8-11,14,22H,1-2,6-7,12-13,15H2
InChIKeyGAEYVARTCLBNQL-UHFFFAOYSA-N
XLogP3.83
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.94
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[3-(benzylsulfamoyl)-4-chlorobenzoyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 24642630
N-benzyl-4-(piperidine-1-carbonyl)benzenesulfonamide
CID 109059407
[3-(4-benzylpiperidin-1-yl)sulfonyl-4-chlorophenyl]-piperidin-1-ylmethanone
CID 134016677
N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 39659483
N-benzyl-5-(2-bromoacetyl)-2-chlorobenzenesulfonamide
CID 21316702
5-(4-benzylpiperidine-1-carbonyl)-2-chloro-N-methylbenzenesulfonamide
CID 9414275
2-phenyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 55906378
3-(benzylsulfamoyl)-4-chloro-N-cyclohexyl-N-methylbenzamide
CID 25471701
N-[[4-(azepane-1-carbonyl)phenyl]methyl]-3-chlorobenzenesulfonamide
CID 2213121
3-(benzylsulfamoyl)-4-chloro-N-methoxybenzamide
CID 52563097
N-[2-(benzylamino)-2-oxoethyl]-3-(benzylsulfamoyl)-4-chlorobenzamide
CID 38639374
2-chloro-N-(4-fluorophenyl)-5-(piperidine-1-carbonyl)benzenesulfonamide
CID 24539688

Frequently Asked Questions

What is the IUPAC name of 5-(azepane-1-carbonyl)-N-benzyl-2-chlorobenzenesulfonamide?
The IUPAC name of 5-(azepane-1-carbonyl)-N-benzyl-2-chlorobenzenesulfonamide (CID 9314912) is 5-(azepane-1-carbonyl)-N-benzyl-2-chlorobenzenesulfonamide.
What is the SMILES notation for 5-(azepane-1-carbonyl)-N-benzyl-2-chlorobenzenesulfonamide?
The canonical SMILES for 5-(azepane-1-carbonyl)-N-benzyl-2-chlorobenzenesulfonamide is O=C(c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)N1CCCCCC1.
What is the InChIKey of 5-(azepane-1-carbonyl)-N-benzyl-2-chlorobenzenesulfonamide?
The InChIKey is GAEYVARTCLBNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O3S/c21-18-11-10-17(20(24)23-12-6-1-2-7-13-23)14-19(18)27(25,26)22-15-16-8-4-3-5-9-16/h3-5,8-11,14,22H,1-2,6-7,12-13,15H2.
What are the key properties of 5-(azepane-1-carbonyl)-N-benzyl-2-chlorobenzenesulfonamide?
5-(azepane-1-carbonyl)-N-benzyl-2-chlorobenzenesulfonamide has a molecular weight of 406.94 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepane-1-carbonyl)-N-benzyl-2-chlorobenzenesulfonamide is sourced from PubChem (CID 9314912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).