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

C12H16BrN3O4S — CID 119985452

IUPACN-[2-(aminomethyl)cyclopentyl]-3-bromo-4-nitrobenzenesulfonamide
SMILESNCC1CCCC1NS(=O)(=O)c1ccc([N+](=O)[O-])c(Br)c1
InChIInChI=1S/C12H16BrN3O4S/c13-10-6-9(4-5-12(10)16(17)18)21(19,20)15-11-3-1-2-8(11)7-14/h4-6,8,11,15H,1-3,7,14H2
InChIKeyGTADCIKZHUPXAQ-UHFFFAOYSA-N
MW378.25 g/mol
LogP1.76
Rot. Bonds5

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

N-[2-(aminomethyl)cyclopentyl]-3-bromo-4-nitrobenzenesulfonamide (PubChem CID 119985452) has the molecular formula C12H16BrN3O4S and a molecular weight of 378.25 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclopentyl]-3-bromo-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclopentyl]-3-bromo-4-nitrobenzenesulfonamide
PubChem CID119985452
Molecular FormulaC12H16BrN3O4S
Molecular Weight378.25 g/mol
Exact Mass377.00
IUPAC NameN-[2-(aminomethyl)cyclopentyl]-3-bromo-4-nitrobenzenesulfonamide
SMILESNCC1CCCC1NS(=O)(=O)c1ccc([N+](=O)[O-])c(Br)c1
InChIInChI=1S/C12H16BrN3O4S/c13-10-6-9(4-5-12(10)16(17)18)21(19,20)15-11-3-1-2-8(11)7-14/h4-6,8,11,15H,1-3,7,14H2
InChIKeyGTADCIKZHUPXAQ-UHFFFAOYSA-N
XLogP1.76
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.25
LogP ≤ 51.76
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]-3-bromo-4-nitrobenzenesulfonamide
CID 119986021
N-[2-(aminomethyl)cyclohexyl]-4-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 119986348
N-[(1R,2S)-2-(aminomethyl)cyclopentyl]-2,3-dimethyl-6-nitrobenzenesulfonamide
CID 99850266
N-[2-(aminomethyl)cyclopentyl]-3-bromo-4-methoxybenzenesulfonamide;hydrochloride
CID 119985927
N-[(1R,2S)-2-(aminomethyl)cyclohexyl]-2-fluoro-6-nitrobenzenesulfonamide
CID 99850284
N-[2-(aminomethyl)cyclohexyl]-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120711138
5-bromo-N-[2-(hydroxymethyl)cyclopentyl]-2-nitrobenzenesulfonamide
CID 103835900
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-[(1S,2S)-2-(aminomethyl)cyclopentyl]-3-fluoro-4-methylsulfonylbenzenesulfonamide
CID 124690616
N-(2-aminocyclohexyl)-3-fluoro-4-nitrobenzenesulfonamide
CID 82844852
N-[2-(aminomethyl)cyclopentyl]-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 119985933

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclopentyl]-3-bromo-4-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(aminomethyl)cyclopentyl]-3-bromo-4-nitrobenzenesulfonamide (CID 119985452) is N-[2-(aminomethyl)cyclopentyl]-3-bromo-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(aminomethyl)cyclopentyl]-3-bromo-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(aminomethyl)cyclopentyl]-3-bromo-4-nitrobenzenesulfonamide is NCC1CCCC1NS(=O)(=O)c1ccc([N+](=O)[O-])c(Br)c1.
What is the InChIKey of N-[2-(aminomethyl)cyclopentyl]-3-bromo-4-nitrobenzenesulfonamide?
The InChIKey is GTADCIKZHUPXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O4S/c13-10-6-9(4-5-12(10)16(17)18)21(19,20)15-11-3-1-2-8(11)7-14/h4-6,8,11,15H,1-3,7,14H2.
What are the key properties of N-[2-(aminomethyl)cyclopentyl]-3-bromo-4-nitrobenzenesulfonamide?
N-[2-(aminomethyl)cyclopentyl]-3-bromo-4-nitrobenzenesulfonamide has a molecular weight of 378.25 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)cyclopentyl]-3-bromo-4-nitrobenzenesulfonamide is sourced from PubChem (CID 119985452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).