N-[2-(aminomethyl)cyclohexyl]-4-methyl-3-nitrobenzenesulfonamide;hydrochloride

C14H22ClN3O4S — CID 119986348

IUPACN-[2-(aminomethyl)cyclohexyl]-4-methyl-3-nitrobenzenesulfonamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)NC2CCCCC2CN)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C14H21N3O4S.ClH/c1-10-6-7-12(8-14(10)17(18)19)22(20,21)16-13-5-3-2-4-11(13)9-15;/h6-8,11,13,16H,2-5,9,15H2,1H3;1H
InChIKeyIDDFLARPIJJNPE-UHFFFAOYSA-N
MW363.87 g/mol
LogP2.12
Rot. Bonds5

About N-[2-(aminomethyl)cyclohexyl]-4-methyl-3-nitrobenzenesulfonamide;hydrochloride

N-[2-(aminomethyl)cyclohexyl]-4-methyl-3-nitrobenzenesulfonamide;hydrochloride (PubChem CID 119986348) has the molecular formula C14H22ClN3O4S and a molecular weight of 363.87 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclohexyl]-4-methyl-3-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclohexyl]-4-methyl-3-nitrobenzenesulfonamide;hydrochloride
PubChem CID119986348
Molecular FormulaC14H22ClN3O4S
Molecular Weight363.87 g/mol
Exact Mass363.10
IUPAC NameN-[2-(aminomethyl)cyclohexyl]-4-methyl-3-nitrobenzenesulfonamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)NC2CCCCC2CN)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C14H21N3O4S.ClH/c1-10-6-7-12(8-14(10)17(18)19)22(20,21)16-13-5-3-2-4-11(13)9-15;/h6-8,11,13,16H,2-5,9,15H2,1H3;1H
InChIKeyIDDFLARPIJJNPE-UHFFFAOYSA-N
XLogP2.12
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-(aminomethyl)cyclohexyl]-4-methyl-3-nitrobenzenesulfonamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(aminomethyl)cyclohexyl]-2,4-dimethyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120711144
N-[2-(aminomethyl)cyclohexyl]-3-bromo-4-nitrobenzenesulfonamide
CID 119986021
N-[2-(aminomethyl)cyclohexyl]-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120711138
N-[2-(aminomethyl)cyclopentyl]-3-bromo-4-nitrobenzenesulfonamide
CID 119985452
N-(2-bromocyclopentyl)-4-methyl-3-nitrobenzenesulfonamide
CID 80662439
N-[(1R,2S)-2-(aminomethyl)cyclopentyl]-2,3-dimethyl-6-nitrobenzenesulfonamide
CID 99850266
N-[2-(aminomethyl)cyclohexyl]-3-methylbenzenesulfonamide;hydrochloride
CID 119986263
N-[(1S,2S)-2-(aminomethyl)cyclohexyl]-2-methyl-5-methylsulfonylbenzenesulfonamide
CID 124694470
N-[2-(aminomethyl)cyclohexyl]-2,5-dimethylbenzenesulfonamide;hydrochloride
CID 119986461
N-[2-(aminomethyl)cyclopentyl]-4-methoxy-3,5-dimethylbenzenesulfonamide;hydrochloride
CID 119985813
N-[2-(aminomethyl)cyclopentyl]-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 119985933
N-[2-(aminomethyl)cyclohexyl]-3-fluoro-4-(methanesulfonamido)benzenesulfonamide;hydrochloride
CID 119986255

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclohexyl]-4-methyl-3-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of N-[2-(aminomethyl)cyclohexyl]-4-methyl-3-nitrobenzenesulfonamide;hydrochloride (CID 119986348) is N-[2-(aminomethyl)cyclohexyl]-4-methyl-3-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[2-(aminomethyl)cyclohexyl]-4-methyl-3-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[2-(aminomethyl)cyclohexyl]-4-methyl-3-nitrobenzenesulfonamide;hydrochloride is Cc1ccc(S(=O)(=O)NC2CCCCC2CN)cc1[N+](=O)[O-].Cl.
What is the InChIKey of N-[2-(aminomethyl)cyclohexyl]-4-methyl-3-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is IDDFLARPIJJNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S.ClH/c1-10-6-7-12(8-14(10)17(18)19)22(20,21)16-13-5-3-2-4-11(13)9-15;/h6-8,11,13,16H,2-5,9,15H2,1H3;1H.
What are the key properties of N-[2-(aminomethyl)cyclohexyl]-4-methyl-3-nitrobenzenesulfonamide;hydrochloride?
N-[2-(aminomethyl)cyclohexyl]-4-methyl-3-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 363.87 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)cyclohexyl]-4-methyl-3-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119986348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).