N-[2-(aminomethyl)cyclohexyl]-3-bromo-4-nitrobenzenesulfonamide

C13H18BrN3O4S — CID 119986021

IUPACN-[2-(aminomethyl)cyclohexyl]-3-bromo-4-nitrobenzenesulfonamide
SMILESNCC1CCCCC1NS(=O)(=O)c1ccc([N+](=O)[O-])c(Br)c1
InChIInChI=1S/C13H18BrN3O4S/c14-11-7-10(5-6-13(11)17(18)19)22(20,21)16-12-4-2-1-3-9(12)8-15/h5-7,9,12,16H,1-4,8,15H2
InChIKeyREXKXVHQBOFHOE-UHFFFAOYSA-N
MW392.28 g/mol
LogP2.15
Rot. Bonds5

About N-[2-(aminomethyl)cyclohexyl]-3-bromo-4-nitrobenzenesulfonamide

N-[2-(aminomethyl)cyclohexyl]-3-bromo-4-nitrobenzenesulfonamide (PubChem CID 119986021) has the molecular formula C13H18BrN3O4S and a molecular weight of 392.28 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclohexyl]-3-bromo-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclohexyl]-3-bromo-4-nitrobenzenesulfonamide
PubChem CID119986021
Molecular FormulaC13H18BrN3O4S
Molecular Weight392.28 g/mol
Exact Mass391.02
IUPAC NameN-[2-(aminomethyl)cyclohexyl]-3-bromo-4-nitrobenzenesulfonamide
SMILESNCC1CCCCC1NS(=O)(=O)c1ccc([N+](=O)[O-])c(Br)c1
InChIInChI=1S/C13H18BrN3O4S/c14-11-7-10(5-6-13(11)17(18)19)22(20,21)16-12-4-2-1-3-9(12)8-15/h5-7,9,12,16H,1-4,8,15H2
InChIKeyREXKXVHQBOFHOE-UHFFFAOYSA-N
XLogP2.15
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.28
LogP ≤ 52.15
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)cyclopentyl]-3-bromo-4-nitrobenzenesulfonamide
CID 119985452
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)cyclohexyl]-2,4-dimethyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120711144
N-[(1R,2R)-2-(aminomethyl)cyclohexyl]-3-fluoro-5-nitrobenzenesulfonamide
CID 99815993
N-[(1R,2S)-2-(aminomethyl)cyclohexyl]-2-fluoro-6-nitrobenzenesulfonamide
CID 99850284
N-[(1R,2S)-2-(aminomethyl)cyclopentyl]-2,3-dimethyl-6-nitrobenzenesulfonamide
CID 99850266
N-(2-aminocyclohexyl)-3-fluoro-4-nitrobenzenesulfonamide
CID 82844852
N-[2-(aminomethyl)cyclopentyl]-3-bromo-4-methoxybenzenesulfonamide;hydrochloride
CID 119985927
N-[2-(aminomethyl)cyclohexyl]-4-chlorobenzenesulfonamide;hydrochloride
CID 119986050
N-[2-(aminomethyl)cyclohexyl]-2-chloro-4-nitrobenzenesulfonamide;hydrochloride
CID 119986216
N-[2-(aminomethyl)cyclohexyl]-3-methylbenzenesulfonamide;hydrochloride
CID 119986263

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclohexyl]-3-bromo-4-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(aminomethyl)cyclohexyl]-3-bromo-4-nitrobenzenesulfonamide (CID 119986021) is N-[2-(aminomethyl)cyclohexyl]-3-bromo-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(aminomethyl)cyclohexyl]-3-bromo-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(aminomethyl)cyclohexyl]-3-bromo-4-nitrobenzenesulfonamide is NCC1CCCCC1NS(=O)(=O)c1ccc([N+](=O)[O-])c(Br)c1.
What is the InChIKey of N-[2-(aminomethyl)cyclohexyl]-3-bromo-4-nitrobenzenesulfonamide?
The InChIKey is REXKXVHQBOFHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O4S/c14-11-7-10(5-6-13(11)17(18)19)22(20,21)16-12-4-2-1-3-9(12)8-15/h5-7,9,12,16H,1-4,8,15H2.
What are the key properties of N-[2-(aminomethyl)cyclohexyl]-3-bromo-4-nitrobenzenesulfonamide?
N-[2-(aminomethyl)cyclohexyl]-3-bromo-4-nitrobenzenesulfonamide has a molecular weight of 392.28 g/mol, XLogP of 2.15, 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]-3-bromo-4-nitrobenzenesulfonamide is sourced from PubChem (CID 119986021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).