[4-[(2-cyano-4-fluoroanilino)methyl]phenyl]methanesulfonamide

C15H14FN3O2S — CID 75374034

IUPAC[4-[(2-cyano-4-fluoroanilino)methyl]phenyl]methanesulfonamide
SMILESN#Cc1cc(F)ccc1NCc1ccc(CS(N)(=O)=O)cc1
InChIInChI=1S/C15H14FN3O2S/c16-14-5-6-15(13(7-14)8-17)19-9-11-1-3-12(4-2-11)10-22(18,20)21/h1-7,19H,9-10H2,(H2,18,20,21)
InChIKeyVMCPZNCRADKIRA-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.10
Rot. Bonds5

About [4-[(2-cyano-4-fluoroanilino)methyl]phenyl]methanesulfonamide

[4-[(2-cyano-4-fluoroanilino)methyl]phenyl]methanesulfonamide (PubChem CID 75374034) has the molecular formula C15H14FN3O2S and a molecular weight of 319.36 g/mol. Its IUPAC name is [4-[(2-cyano-4-fluoroanilino)methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name[4-[(2-cyano-4-fluoroanilino)methyl]phenyl]methanesulfonamide
PubChem CID75374034
Molecular FormulaC15H14FN3O2S
Molecular Weight319.36 g/mol
Exact Mass319.08
IUPAC Name[4-[(2-cyano-4-fluoroanilino)methyl]phenyl]methanesulfonamide
SMILESN#Cc1cc(F)ccc1NCc1ccc(CS(N)(=O)=O)cc1
InChIInChI=1S/C15H14FN3O2S/c16-14-5-6-15(13(7-14)8-17)19-9-11-1-3-12(4-2-11)10-22(18,20)21/h1-7,19H,9-10H2,(H2,18,20,21)
InChIKeyVMCPZNCRADKIRA-UHFFFAOYSA-N
XLogP2.10
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(2-aminoethyl)phenyl]methylamino]-5-fluorobenzonitrile
CID 63674991
5-fluoro-2-[(3-fluoro-4-hydroxyphenyl)methylamino]benzonitrile
CID 103703300
5-fluoro-2-[(3,4,5-trifluorophenyl)methylamino]benzonitrile
CID 82014691
3-cyano-4-[(3-fluorophenyl)methylamino]benzenesulfonamide
CID 133310631
2-[(3-aminophenyl)methylamino]-5-fluorobenzonitrile
CID 63674317
2-[(4-chloro-3-fluorophenyl)methylamino]-5-fluorobenzonitrile
CID 82012960
5-fluoro-2-[(3-fluoro-5-nitrophenyl)methylamino]benzonitrile
CID 115980553
2-(2,3-dihydro-1H-inden-5-ylmethylamino)-5-fluorobenzonitrile
CID 79034163
2-[(3-bromo-4-methoxyphenyl)methylamino]-5-fluorobenzonitrile
CID 79034247
5-fluoro-2-[(2-hydroxyphenyl)methylamino]benzonitrile
CID 82015763
N-[2-(2-cyano-4-fluoroanilino)ethyl]methanesulfonamide
CID 63674799
2-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-5-fluorobenzonitrile
CID 133411353

Frequently Asked Questions

What is the IUPAC name of [4-[(2-cyano-4-fluoroanilino)methyl]phenyl]methanesulfonamide?
The IUPAC name of [4-[(2-cyano-4-fluoroanilino)methyl]phenyl]methanesulfonamide (CID 75374034) is [4-[(2-cyano-4-fluoroanilino)methyl]phenyl]methanesulfonamide.
What is the SMILES notation for [4-[(2-cyano-4-fluoroanilino)methyl]phenyl]methanesulfonamide?
The canonical SMILES for [4-[(2-cyano-4-fluoroanilino)methyl]phenyl]methanesulfonamide is N#Cc1cc(F)ccc1NCc1ccc(CS(N)(=O)=O)cc1.
What is the InChIKey of [4-[(2-cyano-4-fluoroanilino)methyl]phenyl]methanesulfonamide?
The InChIKey is VMCPZNCRADKIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O2S/c16-14-5-6-15(13(7-14)8-17)19-9-11-1-3-12(4-2-11)10-22(18,20)21/h1-7,19H,9-10H2,(H2,18,20,21).
What are the key properties of [4-[(2-cyano-4-fluoroanilino)methyl]phenyl]methanesulfonamide?
[4-[(2-cyano-4-fluoroanilino)methyl]phenyl]methanesulfonamide has a molecular weight of 319.36 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-cyano-4-fluoroanilino)methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 75374034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).