N-[(1-aminocyclohexyl)methyl]-2-chloro-5-cyanobenzenesulfonamide

C14H18ClN3O2S — CID 80697074

IUPACN-[(1-aminocyclohexyl)methyl]-2-chloro-5-cyanobenzenesulfonamide
SMILESN#Cc1ccc(Cl)c(S(=O)(=O)NCC2(N)CCCCC2)c1
InChIInChI=1S/C14H18ClN3O2S/c15-12-5-4-11(9-16)8-13(12)21(19,20)18-10-14(17)6-2-1-3-7-14/h4-5,8,18H,1-3,6-7,10,17H2
InChIKeyZEINQNLIGROPDP-UHFFFAOYSA-N
MW327.84 g/mol
LogP2.15
Rot. Bonds4

About N-[(1-aminocyclohexyl)methyl]-2-chloro-5-cyanobenzenesulfonamide

N-[(1-aminocyclohexyl)methyl]-2-chloro-5-cyanobenzenesulfonamide (PubChem CID 80697074) has the molecular formula C14H18ClN3O2S and a molecular weight of 327.84 g/mol. Its IUPAC name is N-[(1-aminocyclohexyl)methyl]-2-chloro-5-cyanobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1-aminocyclohexyl)methyl]-2-chloro-5-cyanobenzenesulfonamide
PubChem CID80697074
Molecular FormulaC14H18ClN3O2S
Molecular Weight327.84 g/mol
Exact Mass327.08
IUPAC NameN-[(1-aminocyclohexyl)methyl]-2-chloro-5-cyanobenzenesulfonamide
SMILESN#Cc1ccc(Cl)c(S(=O)(=O)NCC2(N)CCCCC2)c1
InChIInChI=1S/C14H18ClN3O2S/c15-12-5-4-11(9-16)8-13(12)21(19,20)18-10-14(17)6-2-1-3-7-14/h4-5,8,18H,1-3,6-7,10,17H2
InChIKeyZEINQNLIGROPDP-UHFFFAOYSA-N
XLogP2.15
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.84
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-5-cyano-N-[(1-hydroxycyclopentyl)methyl]benzenesulfonamide
CID 80704617
N-[(1-aminocycloheptyl)methyl]-4-cyano-2-methylbenzenesulfonamide
CID 119998644
N-[(1-aminocyclohexyl)methyl]-2,5-dichlorobenzenesulfonamide;hydrochloride
CID 119958821
N-[(1-aminocyclohexyl)methyl]-4-cyanobenzenesulfonamide
CID 43598191
2-chloro-5-cyano-N-[(1-propylcyclopropyl)methyl]benzenesulfonamide
CID 104919307
N-[(1-aminocyclohexyl)methyl]-3-cyanobenzenesulfonamide
CID 43598192
N-[(1-aminocyclobutyl)methyl]-4-cyanobenzenesulfonamide
CID 113411790
N-(2-aminoethyl)-2-chloro-5-cyanobenzenesulfonamide
CID 80704011
2-chloro-5-cyano-N-ethylbenzenesulfonamide
CID 80704238
N-[(1-aminocyclohexyl)methyl]-2,4-dichloro-3-fluorobenzenesulfonamide
CID 103088835
2-chloro-5-cyano-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
CID 107271407
N-[(1-aminocyclobutyl)methyl]-3-cyanobenzenesulfonamide
CID 113411802

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminocyclohexyl)methyl]-2-chloro-5-cyanobenzenesulfonamide?
The IUPAC name of N-[(1-aminocyclohexyl)methyl]-2-chloro-5-cyanobenzenesulfonamide (CID 80697074) is N-[(1-aminocyclohexyl)methyl]-2-chloro-5-cyanobenzenesulfonamide.
What is the SMILES notation for N-[(1-aminocyclohexyl)methyl]-2-chloro-5-cyanobenzenesulfonamide?
The canonical SMILES for N-[(1-aminocyclohexyl)methyl]-2-chloro-5-cyanobenzenesulfonamide is N#Cc1ccc(Cl)c(S(=O)(=O)NCC2(N)CCCCC2)c1.
What is the InChIKey of N-[(1-aminocyclohexyl)methyl]-2-chloro-5-cyanobenzenesulfonamide?
The InChIKey is ZEINQNLIGROPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2S/c15-12-5-4-11(9-16)8-13(12)21(19,20)18-10-14(17)6-2-1-3-7-14/h4-5,8,18H,1-3,6-7,10,17H2.
What are the key properties of N-[(1-aminocyclohexyl)methyl]-2-chloro-5-cyanobenzenesulfonamide?
N-[(1-aminocyclohexyl)methyl]-2-chloro-5-cyanobenzenesulfonamide has a molecular weight of 327.84 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminocyclohexyl)methyl]-2-chloro-5-cyanobenzenesulfonamide is sourced from PubChem (CID 80697074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).