3-cyano-4-fluoro-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide

C12H15FN2O3S2 — CID 115669263

IUPAC3-cyano-4-fluoro-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide
SMILESCC(CCS(C)=O)NS(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C12H15FN2O3S2/c1-9(5-6-19(2)16)15-20(17,18)11-3-4-12(13)10(7-11)8-14/h3-4,7,9,15H,5-6H2,1-2H3
InChIKeyMOSMMOKVDGKQFV-UHFFFAOYSA-N
MW318.40 g/mol
LogP1.13
Rot. Bonds6

About 3-cyano-4-fluoro-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide

3-cyano-4-fluoro-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide (PubChem CID 115669263) has the molecular formula C12H15FN2O3S2 and a molecular weight of 318.40 g/mol. Its IUPAC name is 3-cyano-4-fluoro-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-fluoro-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide
PubChem CID115669263
Molecular FormulaC12H15FN2O3S2
Molecular Weight318.40 g/mol
Exact Mass318.05
IUPAC Name3-cyano-4-fluoro-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide
SMILESCC(CCS(C)=O)NS(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C12H15FN2O3S2/c1-9(5-6-19(2)16)15-20(17,18)11-3-4-12(13)10(7-11)8-14/h3-4,7,9,15H,5-6H2,1-2H3
InChIKeyMOSMMOKVDGKQFV-UHFFFAOYSA-N
XLogP1.13
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyano-4-fluoro-N-(4-hydroxybutan-2-yl)benzenesulfonamide
CID 113318233
3-cyano-4-fluoro-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide
CID 104854815
3-cyano-N-(1-ethylsulfanylpropan-2-yl)-4-fluorobenzenesulfonamide
CID 115662785
(2R)-2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 79011250
2-[(3-cyano-4-fluorophenyl)sulfonylamino]propanamide
CID 63239306
methyl 2-[(3-cyano-4-fluorophenyl)sulfonylamino]propanoate
CID 63288587
3-cyano-4-fluoro-N-(3-hydroxybutyl)benzenesulfonamide
CID 64911013
3-cyano-N-(2-cyanopropyl)-4-fluorobenzenesulfonamide
CID 63287874
3-cyano-N-[(2R)-2-(ethylamino)propyl]-4-fluorobenzenesulfonamide
CID 120664948
4-(aminomethyl)-3-methyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide
CID 106919600
(2R)-2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 104933845
2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 63287865

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-fluoro-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 3-cyano-4-fluoro-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide (CID 115669263) is 3-cyano-4-fluoro-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-fluoro-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-cyano-4-fluoro-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide is CC(CCS(C)=O)NS(=O)(=O)c1ccc(F)c(C#N)c1.
What is the InChIKey of 3-cyano-4-fluoro-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide?
The InChIKey is MOSMMOKVDGKQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3S2/c1-9(5-6-19(2)16)15-20(17,18)11-3-4-12(13)10(7-11)8-14/h3-4,7,9,15H,5-6H2,1-2H3.
What are the key properties of 3-cyano-4-fluoro-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide?
3-cyano-4-fluoro-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide has a molecular weight of 318.40 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-fluoro-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 115669263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).