3-fluoro-N-[(2-methylcyclopentyl)methyl]-4-nitrobenzenesulfonamide

C13H17FN2O4S — CID 107417852

IUPAC3-fluoro-N-[(2-methylcyclopentyl)methyl]-4-nitrobenzenesulfonamide
SMILESCC1CCCC1CNS(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H17FN2O4S/c1-9-3-2-4-10(9)8-15-21(19,20)11-5-6-13(16(17)18)12(14)7-11/h5-7,9-10,15H,2-4,8H2,1H3
InChIKeyGJIBVZZPIYEJDV-UHFFFAOYSA-N
MW316.35 g/mol
LogP2.45
Rot. Bonds5

About 3-fluoro-N-[(2-methylcyclopentyl)methyl]-4-nitrobenzenesulfonamide

3-fluoro-N-[(2-methylcyclopentyl)methyl]-4-nitrobenzenesulfonamide (PubChem CID 107417852) has the molecular formula C13H17FN2O4S and a molecular weight of 316.35 g/mol. Its IUPAC name is 3-fluoro-N-[(2-methylcyclopentyl)methyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[(2-methylcyclopentyl)methyl]-4-nitrobenzenesulfonamide
PubChem CID107417852
Molecular FormulaC13H17FN2O4S
Molecular Weight316.35 g/mol
Exact Mass316.09
IUPAC Name3-fluoro-N-[(2-methylcyclopentyl)methyl]-4-nitrobenzenesulfonamide
SMILESCC1CCCC1CNS(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H17FN2O4S/c1-9-3-2-4-10(9)8-15-21(19,20)11-5-6-13(16(17)18)12(14)7-11/h5-7,9-10,15H,2-4,8H2,1H3
InChIKeyGJIBVZZPIYEJDV-UHFFFAOYSA-N
XLogP2.45
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-cyclopropylethyl)-3-fluoro-4-nitrobenzenesulfonamide
CID 82854586
3-amino-4-ethyl-N-[(2-methylcyclopentyl)methyl]benzenesulfonamide
CID 107416445
N-[(2-methylcyclopentyl)methyl]-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107422505
N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-(2-methylcyclopentyl)methanamine
CID 107417282
N-(2-bromoethyl)-3-fluoro-4-nitrobenzenesulfonamide
CID 82854741
3-(aminomethyl)-4-chloro-5-fluoro-N-[(2-methylcyclopentyl)methyl]benzenesulfonamide
CID 106088390
5-amino-N-[(2-methylcyclohexyl)methyl]-4-nitrothiophene-2-sulfonamide
CID 80730152
N-(2-aminocyclohexyl)-3-fluoro-4-nitrobenzenesulfonamide
CID 82844852
4-cyano-N-[(2-methylcyclopentyl)methyl]benzenesulfonamide
CID 107418696
1-(3-fluoro-4-nitrophenyl)sulfonyl-2,6-dimethylpiperidine
CID 82846610
4-amino-2,6-difluoro-N-[(2-methylcyclopentyl)methyl]benzenesulfonamide
CID 107416425
N-(2-bromoprop-2-enyl)-3-fluoro-4-nitrobenzenesulfonamide
CID 113465012

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(2-methylcyclopentyl)methyl]-4-nitrobenzenesulfonamide?
The IUPAC name of 3-fluoro-N-[(2-methylcyclopentyl)methyl]-4-nitrobenzenesulfonamide (CID 107417852) is 3-fluoro-N-[(2-methylcyclopentyl)methyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[(2-methylcyclopentyl)methyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[(2-methylcyclopentyl)methyl]-4-nitrobenzenesulfonamide is CC1CCCC1CNS(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 3-fluoro-N-[(2-methylcyclopentyl)methyl]-4-nitrobenzenesulfonamide?
The InChIKey is GJIBVZZPIYEJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4S/c1-9-3-2-4-10(9)8-15-21(19,20)11-5-6-13(16(17)18)12(14)7-11/h5-7,9-10,15H,2-4,8H2,1H3.
What are the key properties of 3-fluoro-N-[(2-methylcyclopentyl)methyl]-4-nitrobenzenesulfonamide?
3-fluoro-N-[(2-methylcyclopentyl)methyl]-4-nitrobenzenesulfonamide has a molecular weight of 316.35 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(2-methylcyclopentyl)methyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 107417852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).