3-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]-2-nitrobenzenesulfonamide

C11H13FN2O4S2 — CID 107270988

IUPAC3-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]-2-nitrobenzenesulfonamide
SMILESCSC1(CNS(=O)(=O)c2cccc(F)c2[N+](=O)[O-])CC1
InChIInChI=1S/C11H13FN2O4S2/c1-19-11(5-6-11)7-13-20(17,18)9-4-2-3-8(12)10(9)14(15)16/h2-4,13H,5-7H2,1H3
InChIKeyJWZUWDIPWAEJBG-UHFFFAOYSA-N
MW320.37 g/mol
LogP1.91
Rot. Bonds6

About 3-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]-2-nitrobenzenesulfonamide

3-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]-2-nitrobenzenesulfonamide (PubChem CID 107270988) has the molecular formula C11H13FN2O4S2 and a molecular weight of 320.37 g/mol. Its IUPAC name is 3-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]-2-nitrobenzenesulfonamide
PubChem CID107270988
Molecular FormulaC11H13FN2O4S2
Molecular Weight320.37 g/mol
Exact Mass320.03
IUPAC Name3-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]-2-nitrobenzenesulfonamide
SMILESCSC1(CNS(=O)(=O)c2cccc(F)c2[N+](=O)[O-])CC1
InChIInChI=1S/C11H13FN2O4S2/c1-19-11(5-6-11)7-13-20(17,18)9-4-2-3-8(12)10(9)14(15)16/h2-4,13H,5-7H2,1H3
InChIKeyJWZUWDIPWAEJBG-UHFFFAOYSA-N
XLogP1.91
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.91
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

N-[(1-aminocycloheptyl)methyl]-3-fluoro-2-nitrobenzenesulfonamide;hydrochloride
CID 119998530
2-cyano-3-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide
CID 107271035
3-fluoro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-nitrobenzenesulfonamide
CID 120896281
3-fluoro-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzenesulfonamide
CID 115624248
N-(3,3-dimethylbutyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 47331562
3-fluoro-N-[(2R)-2-hydroxypropyl]-2-nitrobenzenesulfonamide
CID 113345507
3-fluoro-N-(2-hydroxypropyl)-2-nitrobenzenesulfonamide
CID 112702783
N-(2-cyclopropylethyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 112695020
3-fluoro-N-(2-methylbutyl)-2-nitrobenzenesulfonamide
CID 112674559
N-(2,2-dimethylcyclopropyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 112674555
3-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitrobenzenesulfonamide
CID 115992208
3-fluoro-N-(2-methylsulfinylpropyl)-2-nitrobenzenesulfonamide
CID 115763672

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]-2-nitrobenzenesulfonamide?
The IUPAC name of 3-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]-2-nitrobenzenesulfonamide (CID 107270988) is 3-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]-2-nitrobenzenesulfonamide is CSC1(CNS(=O)(=O)c2cccc(F)c2[N+](=O)[O-])CC1.
What is the InChIKey of 3-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]-2-nitrobenzenesulfonamide?
The InChIKey is JWZUWDIPWAEJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O4S2/c1-19-11(5-6-11)7-13-20(17,18)9-4-2-3-8(12)10(9)14(15)16/h2-4,13H,5-7H2,1H3.
What are the key properties of 3-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]-2-nitrobenzenesulfonamide?
3-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]-2-nitrobenzenesulfonamide has a molecular weight of 320.37 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 107270988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).