3-cyano-4-[(3-fluorophenyl)methylamino]benzenesulfonamide

C14H12FN3O2S — CID 133310631

IUPAC3-cyano-4-[(3-fluorophenyl)methylamino]benzenesulfonamide
SMILESN#Cc1cc(S(N)(=O)=O)ccc1NCc1cccc(F)c1
InChIInChI=1S/C14H12FN3O2S/c15-12-3-1-2-10(6-12)9-18-14-5-4-13(21(17,19)20)7-11(14)8-16/h1-7,18H,9H2,(H2,17,19,20)
InChIKeyDNIFDOLJTDRNQN-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.96
Rot. Bonds4

About 3-cyano-4-[(3-fluorophenyl)methylamino]benzenesulfonamide

3-cyano-4-[(3-fluorophenyl)methylamino]benzenesulfonamide (PubChem CID 133310631) has the molecular formula C14H12FN3O2S and a molecular weight of 305.33 g/mol. Its IUPAC name is 3-cyano-4-[(3-fluorophenyl)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-[(3-fluorophenyl)methylamino]benzenesulfonamide
PubChem CID133310631
Molecular FormulaC14H12FN3O2S
Molecular Weight305.33 g/mol
Exact Mass305.06
IUPAC Name3-cyano-4-[(3-fluorophenyl)methylamino]benzenesulfonamide
SMILESN#Cc1cc(S(N)(=O)=O)ccc1NCc1cccc(F)c1
InChIInChI=1S/C14H12FN3O2S/c15-12-3-1-2-10(6-12)9-18-14-5-4-13(21(17,19)20)7-11(14)8-16/h1-7,18H,9H2,(H2,17,19,20)
InChIKeyDNIFDOLJTDRNQN-UHFFFAOYSA-N
XLogP1.96
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyano-4-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]benzenesulfonamide
CID 133316872
2-[(3-aminophenyl)methylamino]-5-fluorobenzonitrile
CID 63674317
3-amino-4-[(3-cyanophenyl)methylamino]benzenesulfonamide
CID 62312013
3-cyano-4-[2-(2,4-difluorophenyl)ethylamino]benzenesulfonamide
CID 71871110
[4-[(2-cyano-4-fluoroanilino)methyl]phenyl]methanesulfonamide
CID 75374034
3-cyano-4-[(4-propan-2-yloxyphenyl)methylamino]benzenesulfonamide
CID 133310187
5-amino-3-[(3-fluorophenyl)methylamino]-2-methylbenzenesulfonamide
CID 79899493
3-cyano-4-[(5-methylimidazo[1,2-a]pyridin-2-yl)methylamino]benzenesulfonamide
CID 133321609
3-[(4-cyanoanilino)methyl]benzenesulfonamide
CID 122157812
5-fluoro-2-[(3-fluoro-4-hydroxyphenyl)methylamino]benzonitrile
CID 103703300
5-fluoro-2-[(3-fluoro-5-nitrophenyl)methylamino]benzonitrile
CID 115980553
N-[3-[(2-cyano-4-fluoroanilino)methyl]phenyl]-2,2,2-trifluoroacetamide
CID 113341062

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[(3-fluorophenyl)methylamino]benzenesulfonamide?
The IUPAC name of 3-cyano-4-[(3-fluorophenyl)methylamino]benzenesulfonamide (CID 133310631) is 3-cyano-4-[(3-fluorophenyl)methylamino]benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-[(3-fluorophenyl)methylamino]benzenesulfonamide?
The canonical SMILES for 3-cyano-4-[(3-fluorophenyl)methylamino]benzenesulfonamide is N#Cc1cc(S(N)(=O)=O)ccc1NCc1cccc(F)c1.
What is the InChIKey of 3-cyano-4-[(3-fluorophenyl)methylamino]benzenesulfonamide?
The InChIKey is DNIFDOLJTDRNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O2S/c15-12-3-1-2-10(6-12)9-18-14-5-4-13(21(17,19)20)7-11(14)8-16/h1-7,18H,9H2,(H2,17,19,20).
What are the key properties of 3-cyano-4-[(3-fluorophenyl)methylamino]benzenesulfonamide?
3-cyano-4-[(3-fluorophenyl)methylamino]benzenesulfonamide has a molecular weight of 305.33 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[(3-fluorophenyl)methylamino]benzenesulfonamide is sourced from PubChem (CID 133310631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).