N-[2-(azepan-1-yl)-2-oxoethyl]-4-cyano-N-methylbenzenesulfonamide

C16H21N3O3S — CID 31700565

IUPACN-[2-(azepan-1-yl)-2-oxoethyl]-4-cyano-N-methylbenzenesulfonamide
SMILESCN(CC(=O)N1CCCCCC1)S(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C16H21N3O3S/c1-18(13-16(20)19-10-4-2-3-5-11-19)23(21,22)15-8-6-14(12-17)7-9-15/h6-9H,2-5,10-11,13H2,1H3
InChIKeySPSKJIDGLYCHCO-UHFFFAOYSA-N
MW335.43 g/mol
LogP1.58
Rot. Bonds4

About N-[2-(azepan-1-yl)-2-oxoethyl]-4-cyano-N-methylbenzenesulfonamide

N-[2-(azepan-1-yl)-2-oxoethyl]-4-cyano-N-methylbenzenesulfonamide (PubChem CID 31700565) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-oxoethyl]-4-cyano-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-oxoethyl]-4-cyano-N-methylbenzenesulfonamide
PubChem CID31700565
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC NameN-[2-(azepan-1-yl)-2-oxoethyl]-4-cyano-N-methylbenzenesulfonamide
SMILESCN(CC(=O)N1CCCCCC1)S(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C16H21N3O3S/c1-18(13-16(20)19-10-4-2-3-5-11-19)23(21,22)15-8-6-14(12-17)7-9-15/h6-9H,2-5,10-11,13H2,1H3
InChIKeySPSKJIDGLYCHCO-UHFFFAOYSA-N
XLogP1.58
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-4-cyano-N-methylbenzenesulfonamide
CID 99697067
4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzonitrile
CID 55025728
cyclohexyl 2-[(4-cyanophenyl)sulfonyl-methylamino]acetate
CID 24662229
4-cyano-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 63211293
4-iodo-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 61018949
4-cyano-N-[2-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-methylbenzenesulfonamide
CID 55632490
4-ethoxy-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-N-methylbenzenesulfonamide
CID 3163384
N-[2-(azepan-1-yl)-2-oxoethyl]-4-ethoxy-N,3-dimethylbenzenesulfonamide
CID 45373770
4-fluoro-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 895452
N,N-diethyl-4-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]piperazine-1-carboxamide
CID 34217753
2-(aminomethyl)-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 61442551
methyl 4-[methyl-(2-oxo-2-piperazin-1-ylethyl)sulfamoyl]benzoate
CID 119967426

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-oxoethyl]-4-cyano-N-methylbenzenesulfonamide?
The IUPAC name of N-[2-(azepan-1-yl)-2-oxoethyl]-4-cyano-N-methylbenzenesulfonamide (CID 31700565) is N-[2-(azepan-1-yl)-2-oxoethyl]-4-cyano-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-oxoethyl]-4-cyano-N-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(azepan-1-yl)-2-oxoethyl]-4-cyano-N-methylbenzenesulfonamide is CN(CC(=O)N1CCCCCC1)S(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of N-[2-(azepan-1-yl)-2-oxoethyl]-4-cyano-N-methylbenzenesulfonamide?
The InChIKey is SPSKJIDGLYCHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-18(13-16(20)19-10-4-2-3-5-11-19)23(21,22)15-8-6-14(12-17)7-9-15/h6-9H,2-5,10-11,13H2,1H3.
What are the key properties of N-[2-(azepan-1-yl)-2-oxoethyl]-4-cyano-N-methylbenzenesulfonamide?
N-[2-(azepan-1-yl)-2-oxoethyl]-4-cyano-N-methylbenzenesulfonamide has a molecular weight of 335.43 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)-2-oxoethyl]-4-cyano-N-methylbenzenesulfonamide is sourced from PubChem (CID 31700565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).