N-(azepan-4-yl)-5-chloro-2-cyano-N-methylbenzenesulfonamide

C14H18ClN3O2S — CID 107172940

IUPACN-(azepan-4-yl)-5-chloro-2-cyano-N-methylbenzenesulfonamide
SMILESCN(C1CCCNCC1)S(=O)(=O)c1cc(Cl)ccc1C#N
InChIInChI=1S/C14H18ClN3O2S/c1-18(13-3-2-7-17-8-6-13)21(19,20)14-9-12(15)5-4-11(14)10-16/h4-5,9,13,17H,2-3,6-8H2,1H3
InChIKeyWHLYAUGPEVSGIP-UHFFFAOYSA-N
MW327.84 g/mol
LogP1.97
Rot. Bonds3

About N-(azepan-4-yl)-5-chloro-2-cyano-N-methylbenzenesulfonamide

N-(azepan-4-yl)-5-chloro-2-cyano-N-methylbenzenesulfonamide (PubChem CID 107172940) has the molecular formula C14H18ClN3O2S and a molecular weight of 327.84 g/mol. Its IUPAC name is N-(azepan-4-yl)-5-chloro-2-cyano-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(azepan-4-yl)-5-chloro-2-cyano-N-methylbenzenesulfonamide
PubChem CID107172940
Molecular FormulaC14H18ClN3O2S
Molecular Weight327.84 g/mol
Exact Mass327.08
IUPAC NameN-(azepan-4-yl)-5-chloro-2-cyano-N-methylbenzenesulfonamide
SMILESCN(C1CCCNCC1)S(=O)(=O)c1cc(Cl)ccc1C#N
InChIInChI=1S/C14H18ClN3O2S/c1-18(13-3-2-7-17-8-6-13)21(19,20)14-9-12(15)5-4-11(14)10-16/h4-5,9,13,17H,2-3,6-8H2,1H3
InChIKeyWHLYAUGPEVSGIP-UHFFFAOYSA-N
XLogP1.97
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.84
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(azepan-4-yl)-3-chloro-4-cyano-N-methylbenzenesulfonamide
CID 107173032
2,5-dichloro-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 63298034
4-chloro-N-methyl-2-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119965865
5-chloro-2-cyano-N-cyclobutyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 102675845
5-chloro-2-[methyl(piperidin-3-yl)amino]benzonitrile
CID 55249514
N-(azetidin-3-yl)-5-chloro-2-cyano-N-propylbenzenesulfonamide
CID 66214863
4-chloro-N-methyl-N-piperidin-4-ylbenzenesulfonamide
CID 43606986
N-(azepan-4-yl)-2,4-dibromo-N-methylbenzenesulfonamide
CID 107172943
4-cyano-N-methyl-N-piperidin-4-yl-3-(trifluoromethyl)benzenesulfonamide
CID 119966060
4-chloro-3-cyano-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 119978766
N-(3-aminopropyl)-5-chloro-2-cyano-N-methylbenzenesulfonamide
CID 113285759
N-(azepan-4-yl)-N,2,5-trimethylthiophene-3-sulfonamide
CID 107173135

Frequently Asked Questions

What is the IUPAC name of N-(azepan-4-yl)-5-chloro-2-cyano-N-methylbenzenesulfonamide?
The IUPAC name of N-(azepan-4-yl)-5-chloro-2-cyano-N-methylbenzenesulfonamide (CID 107172940) is N-(azepan-4-yl)-5-chloro-2-cyano-N-methylbenzenesulfonamide.
What is the SMILES notation for N-(azepan-4-yl)-5-chloro-2-cyano-N-methylbenzenesulfonamide?
The canonical SMILES for N-(azepan-4-yl)-5-chloro-2-cyano-N-methylbenzenesulfonamide is CN(C1CCCNCC1)S(=O)(=O)c1cc(Cl)ccc1C#N.
What is the InChIKey of N-(azepan-4-yl)-5-chloro-2-cyano-N-methylbenzenesulfonamide?
The InChIKey is WHLYAUGPEVSGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2S/c1-18(13-3-2-7-17-8-6-13)21(19,20)14-9-12(15)5-4-11(14)10-16/h4-5,9,13,17H,2-3,6-8H2,1H3.
What are the key properties of N-(azepan-4-yl)-5-chloro-2-cyano-N-methylbenzenesulfonamide?
N-(azepan-4-yl)-5-chloro-2-cyano-N-methylbenzenesulfonamide has a molecular weight of 327.84 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-4-yl)-5-chloro-2-cyano-N-methylbenzenesulfonamide is sourced from PubChem (CID 107172940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).