N-[2-(aminomethyl)cyclohexyl]-2,4-dimethyl-5-nitrobenzenesulfonamide;hydrochloride

C15H24ClN3O4S — CID 120711144

IUPACN-[2-(aminomethyl)cyclohexyl]-2,4-dimethyl-5-nitrobenzenesulfonamide;hydrochloride
SMILESCc1cc(C)c(S(=O)(=O)NC2CCCCC2CN)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C15H23N3O4S.ClH/c1-10-7-11(2)15(8-14(10)18(19)20)23(21,22)17-13-6-4-3-5-12(13)9-16;/h7-8,12-13,17H,3-6,9,16H2,1-2H3;1H
InChIKeyIYJVJFZJVTZRNA-UHFFFAOYSA-N
MW377.89 g/mol
LogP2.43
Rot. Bonds5

About N-[2-(aminomethyl)cyclohexyl]-2,4-dimethyl-5-nitrobenzenesulfonamide;hydrochloride

N-[2-(aminomethyl)cyclohexyl]-2,4-dimethyl-5-nitrobenzenesulfonamide;hydrochloride (PubChem CID 120711144) has the molecular formula C15H24ClN3O4S and a molecular weight of 377.89 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclohexyl]-2,4-dimethyl-5-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclohexyl]-2,4-dimethyl-5-nitrobenzenesulfonamide;hydrochloride
PubChem CID120711144
Molecular FormulaC15H24ClN3O4S
Molecular Weight377.89 g/mol
Exact Mass377.12
IUPAC NameN-[2-(aminomethyl)cyclohexyl]-2,4-dimethyl-5-nitrobenzenesulfonamide;hydrochloride
SMILESCc1cc(C)c(S(=O)(=O)NC2CCCCC2CN)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C15H23N3O4S.ClH/c1-10-7-11(2)15(8-14(10)18(19)20)23(21,22)17-13-6-4-3-5-12(13)9-16;/h7-8,12-13,17H,3-6,9,16H2,1-2H3;1H
InChIKeyIYJVJFZJVTZRNA-UHFFFAOYSA-N
XLogP2.43
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.89
LogP ≤ 52.43
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'}

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Related Compounds

N-[2-(aminomethyl)cyclohexyl]-4-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 119986348
N-[2-(aminomethyl)cyclohexyl]-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120711138
N-[2-(aminomethyl)cyclopentyl]-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 119985933
N-[2-(aminomethyl)cyclohexyl]-2,5-dimethylbenzenesulfonamide;hydrochloride
CID 119986461
N-[2-(aminomethyl)cyclohexyl]-3-bromo-4-nitrobenzenesulfonamide
CID 119986021
N-[(1R,2S)-2-(aminomethyl)cyclopentyl]-2,3-dimethyl-6-nitrobenzenesulfonamide
CID 99850266
N-[(1S,2S)-2-(aminomethyl)cyclohexyl]-2-methyl-5-methylsulfonylbenzenesulfonamide
CID 124694470
N-[2-(aminomethyl)cyclopentyl]-3-bromo-4-nitrobenzenesulfonamide
CID 119985452
N-[2-(aminomethyl)cyclohexyl]-2-chloro-4-nitrobenzenesulfonamide;hydrochloride
CID 119986216
N-[(1R,2S)-2-(aminomethyl)cyclohexyl]-2-fluoro-6-nitrobenzenesulfonamide
CID 99850284
N-[2-(aminomethyl)cyclopentyl]-2,4,6-trimethylbenzenesulfonamide;hydrochloride
CID 119985791
N-[2-(aminomethyl)cyclopentyl]-2,5-dibromo-4-methylbenzenesulfonamide
CID 81327839

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclohexyl]-2,4-dimethyl-5-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of N-[2-(aminomethyl)cyclohexyl]-2,4-dimethyl-5-nitrobenzenesulfonamide;hydrochloride (CID 120711144) is N-[2-(aminomethyl)cyclohexyl]-2,4-dimethyl-5-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[2-(aminomethyl)cyclohexyl]-2,4-dimethyl-5-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[2-(aminomethyl)cyclohexyl]-2,4-dimethyl-5-nitrobenzenesulfonamide;hydrochloride is Cc1cc(C)c(S(=O)(=O)NC2CCCCC2CN)cc1[N+](=O)[O-].Cl.
What is the InChIKey of N-[2-(aminomethyl)cyclohexyl]-2,4-dimethyl-5-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is IYJVJFZJVTZRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4S.ClH/c1-10-7-11(2)15(8-14(10)18(19)20)23(21,22)17-13-6-4-3-5-12(13)9-16;/h7-8,12-13,17H,3-6,9,16H2,1-2H3;1H.
What are the key properties of N-[2-(aminomethyl)cyclohexyl]-2,4-dimethyl-5-nitrobenzenesulfonamide;hydrochloride?
N-[2-(aminomethyl)cyclohexyl]-2,4-dimethyl-5-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 377.89 g/mol, XLogP of 2.43, 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]-2,4-dimethyl-5-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120711144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).