N-[1-(aminomethyl)cyclopentyl]-3-fluoro-4-nitrobenzenesulfonamide

C12H16FN3O4S — CID 82844866

IUPACN-[1-(aminomethyl)cyclopentyl]-3-fluoro-4-nitrobenzenesulfonamide
SMILESNCC1(NS(=O)(=O)c2ccc([N+](=O)[O-])c(F)c2)CCCC1
InChIInChI=1S/C12H16FN3O4S/c13-10-7-9(3-4-11(10)16(17)18)21(19,20)15-12(8-14)5-1-2-6-12/h3-4,7,15H,1-2,5-6,8,14H2
InChIKeyVSAAXGUBQZFKAT-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.28
Rot. Bonds5

About N-[1-(aminomethyl)cyclopentyl]-3-fluoro-4-nitrobenzenesulfonamide

N-[1-(aminomethyl)cyclopentyl]-3-fluoro-4-nitrobenzenesulfonamide (PubChem CID 82844866) has the molecular formula C12H16FN3O4S and a molecular weight of 317.34 g/mol. Its IUPAC name is N-[1-(aminomethyl)cyclopentyl]-3-fluoro-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(aminomethyl)cyclopentyl]-3-fluoro-4-nitrobenzenesulfonamide
PubChem CID82844866
Molecular FormulaC12H16FN3O4S
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC NameN-[1-(aminomethyl)cyclopentyl]-3-fluoro-4-nitrobenzenesulfonamide
SMILESNCC1(NS(=O)(=O)c2ccc([N+](=O)[O-])c(F)c2)CCCC1
InChIInChI=1S/C12H16FN3O4S/c13-10-7-9(3-4-11(10)16(17)18)21(19,20)15-12(8-14)5-1-2-6-12/h3-4,7,15H,1-2,5-6,8,14H2
InChIKeyVSAAXGUBQZFKAT-UHFFFAOYSA-N
XLogP1.28
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.28
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-[1-(aminomethyl)cyclopentyl]-4-bromo-3-fluorobenzenesulfonamide
CID 103828999
N-[1-(aminomethyl)cyclopentyl]-4-fluoro-2-nitrobenzenesulfonamide
CID 63888008
N-[1-(aminomethyl)cyclopentyl]-3-fluoro-4-(trifluoromethyl)benzenesulfonamide
CID 120710188
N-[1-(aminomethyl)cyclopentyl]-3-fluoro-4-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 120710187
N-[1-(aminomethyl)cycloheptyl]-3,4-dimethylbenzenesulfonamide
CID 28941372
N-[1-(aminomethyl)cyclopentyl]-2-methyl-6-nitrobenzenesulfonamide
CID 63888405
N-[1-(aminomethyl)cyclopentyl]-3-bromobenzenesulfonamide;hydrochloride
CID 119980920
N-[1-(aminomethyl)cyclopentyl]-2-(3-fluoro-4-nitrophenoxy)acetamide
CID 119567004
N-[1-(aminomethyl)cyclopentyl]-5-fluoro-2-nitroaniline
CID 63887235
N-[1-(hydroxymethyl)cyclopentyl]-4-methyl-3-nitrobenzenesulfonamide
CID 62522303
N-tert-butyl-3-fluoro-4-nitrobenzenesulfonamide
CID 82844200
N-[1-(aminomethyl)cyclopentyl]-2-methyl-5-nitrobenzenesulfonamide
CID 63889192

Frequently Asked Questions

What is the IUPAC name of N-[1-(aminomethyl)cyclopentyl]-3-fluoro-4-nitrobenzenesulfonamide?
The IUPAC name of N-[1-(aminomethyl)cyclopentyl]-3-fluoro-4-nitrobenzenesulfonamide (CID 82844866) is N-[1-(aminomethyl)cyclopentyl]-3-fluoro-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[1-(aminomethyl)cyclopentyl]-3-fluoro-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[1-(aminomethyl)cyclopentyl]-3-fluoro-4-nitrobenzenesulfonamide is NCC1(NS(=O)(=O)c2ccc([N+](=O)[O-])c(F)c2)CCCC1.
What is the InChIKey of N-[1-(aminomethyl)cyclopentyl]-3-fluoro-4-nitrobenzenesulfonamide?
The InChIKey is VSAAXGUBQZFKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O4S/c13-10-7-9(3-4-11(10)16(17)18)21(19,20)15-12(8-14)5-1-2-6-12/h3-4,7,15H,1-2,5-6,8,14H2.
What are the key properties of N-[1-(aminomethyl)cyclopentyl]-3-fluoro-4-nitrobenzenesulfonamide?
N-[1-(aminomethyl)cyclopentyl]-3-fluoro-4-nitrobenzenesulfonamide has a molecular weight of 317.34 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(aminomethyl)cyclopentyl]-3-fluoro-4-nitrobenzenesulfonamide is sourced from PubChem (CID 82844866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).