1-[4-[(2-cyano-3-fluoroanilino)methyl]phenyl]-N-propan-2-ylmethanesulfonamide

C18H20FN3O2S — CID 31539880

IUPAC1-[4-[(2-cyano-3-fluoroanilino)methyl]phenyl]-N-propan-2-ylmethanesulfonamide
SMILESCC(C)NS(=O)(=O)Cc1ccc(CNc2cccc(F)c2C#N)cc1
InChIInChI=1S/C18H20FN3O2S/c1-13(2)22-25(23,24)12-15-8-6-14(7-9-15)11-21-18-5-3-4-17(19)16(18)10-20/h3-9,13,21-22H,11-12H2,1-2H3
InChIKeyOSVDGXMHHJSRHS-UHFFFAOYSA-N
MW361.44 g/mol
LogP3.14
Rot. Bonds7

About 1-[4-[(2-cyano-3-fluoroanilino)methyl]phenyl]-N-propan-2-ylmethanesulfonamide

1-[4-[(2-cyano-3-fluoroanilino)methyl]phenyl]-N-propan-2-ylmethanesulfonamide (PubChem CID 31539880) has the molecular formula C18H20FN3O2S and a molecular weight of 361.44 g/mol. Its IUPAC name is 1-[4-[(2-cyano-3-fluoroanilino)methyl]phenyl]-N-propan-2-ylmethanesulfonamide.

Molecular Properties

Compound Name1-[4-[(2-cyano-3-fluoroanilino)methyl]phenyl]-N-propan-2-ylmethanesulfonamide
PubChem CID31539880
Molecular FormulaC18H20FN3O2S
Molecular Weight361.44 g/mol
Exact Mass361.13
IUPAC Name1-[4-[(2-cyano-3-fluoroanilino)methyl]phenyl]-N-propan-2-ylmethanesulfonamide
SMILESCC(C)NS(=O)(=O)Cc1ccc(CNc2cccc(F)c2C#N)cc1
InChIInChI=1S/C18H20FN3O2S/c1-13(2)22-25(23,24)12-15-8-6-14(7-9-15)11-21-18-5-3-4-17(19)16(18)10-20/h3-9,13,21-22H,11-12H2,1-2H3
InChIKeyOSVDGXMHHJSRHS-UHFFFAOYSA-N
XLogP3.14
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-6-[(4-propoxyphenyl)methylamino]benzonitrile
CID 43580160
4-[(2-cyano-3-fluoroanilino)methyl]benzamide
CID 43399540
2-fluoro-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]benzonitrile
CID 9024491
N-propan-2-yl-1-[4-[(pyrimidin-2-ylamino)methyl]phenyl]methanesulfonamide
CID 18156175
2-[(4-bromo-3-fluorophenyl)methylamino]-6-fluorobenzonitrile
CID 78982287
2-(1-ethylsulfonylpropan-2-ylamino)-6-fluorobenzonitrile
CID 56789855
2-fluoro-6-[(2-methyl-2-methylsulfonylpropyl)amino]benzonitrile
CID 79563190
2-fluoro-6-[(2-fluorophenyl)methylamino]benzonitrile
CID 43399512
2-(3-benzylsulfonylpropylamino)-6-fluorobenzonitrile
CID 51106901
2-fluoro-6-[(4-methyl-3-nitrophenyl)methylamino]benzonitrile
CID 43778292
2-fluoro-6-(1,2-oxazol-4-ylmethylamino)benzonitrile
CID 60871325
2-fluoro-6-(2-phenylpropylamino)benzonitrile
CID 43399520

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-cyano-3-fluoroanilino)methyl]phenyl]-N-propan-2-ylmethanesulfonamide?
The IUPAC name of 1-[4-[(2-cyano-3-fluoroanilino)methyl]phenyl]-N-propan-2-ylmethanesulfonamide (CID 31539880) is 1-[4-[(2-cyano-3-fluoroanilino)methyl]phenyl]-N-propan-2-ylmethanesulfonamide.
What is the SMILES notation for 1-[4-[(2-cyano-3-fluoroanilino)methyl]phenyl]-N-propan-2-ylmethanesulfonamide?
The canonical SMILES for 1-[4-[(2-cyano-3-fluoroanilino)methyl]phenyl]-N-propan-2-ylmethanesulfonamide is CC(C)NS(=O)(=O)Cc1ccc(CNc2cccc(F)c2C#N)cc1.
What is the InChIKey of 1-[4-[(2-cyano-3-fluoroanilino)methyl]phenyl]-N-propan-2-ylmethanesulfonamide?
The InChIKey is OSVDGXMHHJSRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O2S/c1-13(2)22-25(23,24)12-15-8-6-14(7-9-15)11-21-18-5-3-4-17(19)16(18)10-20/h3-9,13,21-22H,11-12H2,1-2H3.
What are the key properties of 1-[4-[(2-cyano-3-fluoroanilino)methyl]phenyl]-N-propan-2-ylmethanesulfonamide?
1-[4-[(2-cyano-3-fluoroanilino)methyl]phenyl]-N-propan-2-ylmethanesulfonamide has a molecular weight of 361.44 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-cyano-3-fluoroanilino)methyl]phenyl]-N-propan-2-ylmethanesulfonamide is sourced from PubChem (CID 31539880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).