3-fluoro-N-(3-methylsulfanylcyclopentyl)-2-nitrobenzenesulfonamide

C12H15FN2O4S2 — CID 103697966

IUPAC3-fluoro-N-(3-methylsulfanylcyclopentyl)-2-nitrobenzenesulfonamide
SMILESCSC1CCC(NS(=O)(=O)c2cccc(F)c2[N+](=O)[O-])C1
InChIInChI=1S/C12H15FN2O4S2/c1-20-9-6-5-8(7-9)14-21(18,19)11-4-2-3-10(13)12(11)15(16)17/h2-4,8-9,14H,5-7H2,1H3
InChIKeyTUKXEENRTFXWPG-UHFFFAOYSA-N
MW334.39 g/mol
LogP2.30
Rot. Bonds5

About 3-fluoro-N-(3-methylsulfanylcyclopentyl)-2-nitrobenzenesulfonamide

3-fluoro-N-(3-methylsulfanylcyclopentyl)-2-nitrobenzenesulfonamide (PubChem CID 103697966) has the molecular formula C12H15FN2O4S2 and a molecular weight of 334.39 g/mol. Its IUPAC name is 3-fluoro-N-(3-methylsulfanylcyclopentyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-(3-methylsulfanylcyclopentyl)-2-nitrobenzenesulfonamide
PubChem CID103697966
Molecular FormulaC12H15FN2O4S2
Molecular Weight334.39 g/mol
Exact Mass334.05
IUPAC Name3-fluoro-N-(3-methylsulfanylcyclopentyl)-2-nitrobenzenesulfonamide
SMILESCSC1CCC(NS(=O)(=O)c2cccc(F)c2[N+](=O)[O-])C1
InChIInChI=1S/C12H15FN2O4S2/c1-20-9-6-5-8(7-9)14-21(18,19)11-4-2-3-10(13)12(11)15(16)17/h2-4,8-9,14H,5-7H2,1H3
InChIKeyTUKXEENRTFXWPG-UHFFFAOYSA-N
XLogP2.30
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 52.30
H-Bond Donors ≤ 51
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

3-(methylamino)-N-(3-methylcyclopentyl)-2-nitrobenzenesulfonamide
CID 114540123
N-(2,2-dimethylcyclopropyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 112674555
N-(2-bromocyclohexyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 106441024
N-(2-chlorocyclohexyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 106441960
3-fluoro-N-(2-methoxycyclopentyl)-2-nitrobenzenesulfonamide
CID 115693926
N-(3,3-dimethylbutyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 47331562
3-fluoro-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride
CID 120726621
3-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]-2-nitrobenzenesulfonamide
CID 107270988
2-fluoro-5-[(3-methylsulfanylcyclopentyl)sulfamoyl]benzoic acid
CID 104655230
N-[(1R,2R,3R)-3-ethoxy-2-methoxycyclobutyl]-3-fluoro-2-nitrobenzenesulfonamide
CID 124727155
N-(2-cyclopropylethyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 112695020
3-fluoro-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzenesulfonamide
CID 115624248

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(3-methylsulfanylcyclopentyl)-2-nitrobenzenesulfonamide?
The IUPAC name of 3-fluoro-N-(3-methylsulfanylcyclopentyl)-2-nitrobenzenesulfonamide (CID 103697966) is 3-fluoro-N-(3-methylsulfanylcyclopentyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-(3-methylsulfanylcyclopentyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for 3-fluoro-N-(3-methylsulfanylcyclopentyl)-2-nitrobenzenesulfonamide is CSC1CCC(NS(=O)(=O)c2cccc(F)c2[N+](=O)[O-])C1.
What is the InChIKey of 3-fluoro-N-(3-methylsulfanylcyclopentyl)-2-nitrobenzenesulfonamide?
The InChIKey is TUKXEENRTFXWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O4S2/c1-20-9-6-5-8(7-9)14-21(18,19)11-4-2-3-10(13)12(11)15(16)17/h2-4,8-9,14H,5-7H2,1H3.
What are the key properties of 3-fluoro-N-(3-methylsulfanylcyclopentyl)-2-nitrobenzenesulfonamide?
3-fluoro-N-(3-methylsulfanylcyclopentyl)-2-nitrobenzenesulfonamide has a molecular weight of 334.39 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(3-methylsulfanylcyclopentyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 103697966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).