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

C12H13FN2O2S2 — CID 107271035

IUPAC2-cyano-3-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide
SMILESCSC1(CNS(=O)(=O)c2cccc(F)c2C#N)CC1
InChIInChI=1S/C12H13FN2O2S2/c1-18-12(5-6-12)8-15-19(16,17)11-4-2-3-10(13)9(11)7-14/h2-4,15H,5-6,8H2,1H3
InChIKeyNIKBSGCFLXWZLG-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.87
Rot. Bonds5

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

2-cyano-3-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide (PubChem CID 107271035) has the molecular formula C12H13FN2O2S2 and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-cyano-3-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-cyano-3-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide
PubChem CID107271035
Molecular FormulaC12H13FN2O2S2
Molecular Weight300.38 g/mol
Exact Mass300.04
IUPAC Name2-cyano-3-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide
SMILESCSC1(CNS(=O)(=O)c2cccc(F)c2C#N)CC1
InChIInChI=1S/C12H13FN2O2S2/c1-18-12(5-6-12)8-15-19(16,17)11-4-2-3-10(13)9(11)7-14/h2-4,15H,5-6,8H2,1H3
InChIKeyNIKBSGCFLXWZLG-UHFFFAOYSA-N
XLogP1.87
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-6-[(1-methylsulfanylcyclopropyl)methylamino]benzonitrile
CID 107269115
3-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]-2-nitrobenzenesulfonamide
CID 107270988
2-cyano-3-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
CID 107271547
N-but-2-ynyl-2-cyano-3-fluorobenzenesulfonamide
CID 107258270
2-cyano-N-(2-ethylbutyl)-3-fluorobenzenesulfonamide
CID 115753532
2-(methylaminomethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide
CID 106093329
2-cyano-N-[(1-methylsulfanylcyclobutyl)methyl]pyridine-3-sulfonamide
CID 107270957
2-cyano-3-fluoro-N-[(2-hydroxyphenyl)methyl]benzenesulfonamide
CID 115753840
2-cyano-N-ethoxy-3-fluorobenzenesulfonamide
CID 64973743
2-cyano-3-fluoro-N-(5,5,5-trifluoropentyl)benzenesulfonamide
CID 115486680
2,4-difluoro-3-(hydroxymethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide
CID 106002246
2-cyano-3-fluoro-N-hex-5-ynylbenzenesulfonamide
CID 103837000

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide?
The IUPAC name of 2-cyano-3-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide (CID 107271035) is 2-cyano-3-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-cyano-3-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide?
The canonical SMILES for 2-cyano-3-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide is CSC1(CNS(=O)(=O)c2cccc(F)c2C#N)CC1.
What is the InChIKey of 2-cyano-3-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide?
The InChIKey is NIKBSGCFLXWZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2S2/c1-18-12(5-6-12)8-15-19(16,17)11-4-2-3-10(13)9(11)7-14/h2-4,15H,5-6,8H2,1H3.
What are the key properties of 2-cyano-3-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide?
2-cyano-3-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide has a molecular weight of 300.38 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide is sourced from PubChem (CID 107271035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).