2,3-difluoro-4-(1-methylsulfonylpropan-2-ylamino)benzonitrile

C11H12F2N2O2S — CID 107933888

IUPAC2,3-difluoro-4-(1-methylsulfonylpropan-2-ylamino)benzonitrile
SMILESCC(CS(C)(=O)=O)Nc1ccc(C#N)c(F)c1F
InChIInChI=1S/C11H12F2N2O2S/c1-7(6-18(2,16)17)15-9-4-3-8(5-14)10(12)11(9)13/h3-4,7,15H,6H2,1-2H3
InChIKeyRBZUDTIEFNVPOM-UHFFFAOYSA-N
MW274.29 g/mol
LogP1.68
Rot. Bonds4

About 2,3-difluoro-4-(1-methylsulfonylpropan-2-ylamino)benzonitrile

2,3-difluoro-4-(1-methylsulfonylpropan-2-ylamino)benzonitrile (PubChem CID 107933888) has the molecular formula C11H12F2N2O2S and a molecular weight of 274.29 g/mol. Its IUPAC name is 2,3-difluoro-4-(1-methylsulfonylpropan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name2,3-difluoro-4-(1-methylsulfonylpropan-2-ylamino)benzonitrile
PubChem CID107933888
Molecular FormulaC11H12F2N2O2S
Molecular Weight274.29 g/mol
Exact Mass274.06
IUPAC Name2,3-difluoro-4-(1-methylsulfonylpropan-2-ylamino)benzonitrile
SMILESCC(CS(C)(=O)=O)Nc1ccc(C#N)c(F)c1F
InChIInChI=1S/C11H12F2N2O2S/c1-7(6-18(2,16)17)15-9-4-3-8(5-14)10(12)11(9)13/h3-4,7,15H,6H2,1-2H3
InChIKeyRBZUDTIEFNVPOM-UHFFFAOYSA-N
XLogP1.68
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-difluoro-4-(1-methylsulfinylpropan-2-ylamino)benzonitrile
CID 114017763
3-(4-cyano-2,3-difluoroanilino)butanamide
CID 107934186
2-amino-3-(1-methylsulfonylpropan-2-ylamino)benzonitrile
CID 113444785
4-(3-ethylpentan-2-ylamino)-2,3-difluorobenzonitrile
CID 107933841
2,3-difluoro-4-(1-methylsulfonylpropan-2-ylamino)benzenecarbothioamide
CID 107935040
2,3-difluoro-4-(1-pyrazol-1-ylpropan-2-ylamino)benzonitrile
CID 107933491
4-fluoro-2-[(1-methylsulfonylpropan-2-ylamino)methyl]benzonitrile
CID 107904386
2-(4-cyano-2,3-difluoroanilino)-N-methylethanesulfonamide
CID 114175359
2,3-difluoro-4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]benzonitrile
CID 107934118
2,3-difluoro-4-[(2-methyl-1-thiophen-2-ylpropyl)amino]benzonitrile
CID 107933549
2,3-difluoro-4-methylsulfonylbenzonitrile
CID 117308866
2,3-difluoro-4-(prop-2-ynylamino)benzonitrile
CID 107933287

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-(1-methylsulfonylpropan-2-ylamino)benzonitrile?
The IUPAC name of 2,3-difluoro-4-(1-methylsulfonylpropan-2-ylamino)benzonitrile (CID 107933888) is 2,3-difluoro-4-(1-methylsulfonylpropan-2-ylamino)benzonitrile.
What is the SMILES notation for 2,3-difluoro-4-(1-methylsulfonylpropan-2-ylamino)benzonitrile?
The canonical SMILES for 2,3-difluoro-4-(1-methylsulfonylpropan-2-ylamino)benzonitrile is CC(CS(C)(=O)=O)Nc1ccc(C#N)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-(1-methylsulfonylpropan-2-ylamino)benzonitrile?
The InChIKey is RBZUDTIEFNVPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O2S/c1-7(6-18(2,16)17)15-9-4-3-8(5-14)10(12)11(9)13/h3-4,7,15H,6H2,1-2H3.
What are the key properties of 2,3-difluoro-4-(1-methylsulfonylpropan-2-ylamino)benzonitrile?
2,3-difluoro-4-(1-methylsulfonylpropan-2-ylamino)benzonitrile has a molecular weight of 274.29 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-(1-methylsulfonylpropan-2-ylamino)benzonitrile is sourced from PubChem (CID 107933888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).