3-cyano-N-[(3,4,5-trifluorophenyl)methyl]benzenesulfonamide

C14H9F3N2O2S — CID 3292896

IUPAC3-cyano-N-[(3,4,5-trifluorophenyl)methyl]benzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)NCc2cc(F)c(F)c(F)c2)c1
InChIInChI=1S/C14H9F3N2O2S/c15-12-5-10(6-13(16)14(12)17)8-19-22(20,21)11-3-1-2-9(4-11)7-18/h1-6,19H,8H2
InChIKeyCPSZBYKUGCMRMT-UHFFFAOYSA-N
MW326.30 g/mol
LogP2.45
Rot. Bonds4

About 3-cyano-N-[(3,4,5-trifluorophenyl)methyl]benzenesulfonamide

3-cyano-N-[(3,4,5-trifluorophenyl)methyl]benzenesulfonamide (PubChem CID 3292896) has the molecular formula C14H9F3N2O2S and a molecular weight of 326.30 g/mol. Its IUPAC name is 3-cyano-N-[(3,4,5-trifluorophenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-[(3,4,5-trifluorophenyl)methyl]benzenesulfonamide
PubChem CID3292896
Molecular FormulaC14H9F3N2O2S
Molecular Weight326.30 g/mol
Exact Mass326.03
IUPAC Name3-cyano-N-[(3,4,5-trifluorophenyl)methyl]benzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)NCc2cc(F)c(F)c(F)c2)c1
InChIInChI=1S/C14H9F3N2O2S/c15-12-5-10(6-13(16)14(12)17)8-19-22(20,21)11-3-1-2-9(4-11)7-18/h1-6,19H,8H2
InChIKeyCPSZBYKUGCMRMT-UHFFFAOYSA-N
XLogP2.45
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-cyano-N-[[4-(hydroxymethyl)phenyl]methyl]benzenesulfonamide
CID 107232055
N-[(3-cyanophenyl)methyl]-3-hydroxybenzenesulfonamide
CID 81258729
3-cyano-N-[2-(3-fluorophenyl)ethyl]benzenesulfonamide
CID 26545327
3-cyano-N-(2,6-difluorophenyl)benzenesulfonamide
CID 8500884
3-cyano-N-(2-hydroxyethyl)benzenesulfonamide
CID 43502071
3-cyano-N-(2,3-difluorophenyl)benzenesulfonamide
CID 47336983
3-bromo-N-[(4-cyano-2-fluorophenyl)methyl]benzenesulfonamide
CID 63359526
2-[(3-cyanophenyl)sulfonylamino]acetic acid
CID 3796207
3-cyano-N-(2,4,5-trifluorophenyl)benzenesulfonamide
CID 62815564
3-cyano-N-(cycloheptylmethyl)benzenesulfonamide
CID 3671266
3-cyano-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 82872695
3-cyano-N-[[2-(phenylmethoxymethyl)phenyl]methyl]benzenesulfonamide
CID 39665417

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(3,4,5-trifluorophenyl)methyl]benzenesulfonamide?
The IUPAC name of 3-cyano-N-[(3,4,5-trifluorophenyl)methyl]benzenesulfonamide (CID 3292896) is 3-cyano-N-[(3,4,5-trifluorophenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-[(3,4,5-trifluorophenyl)methyl]benzenesulfonamide?
The canonical SMILES for 3-cyano-N-[(3,4,5-trifluorophenyl)methyl]benzenesulfonamide is N#Cc1cccc(S(=O)(=O)NCc2cc(F)c(F)c(F)c2)c1.
What is the InChIKey of 3-cyano-N-[(3,4,5-trifluorophenyl)methyl]benzenesulfonamide?
The InChIKey is CPSZBYKUGCMRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2O2S/c15-12-5-10(6-13(16)14(12)17)8-19-22(20,21)11-3-1-2-9(4-11)7-18/h1-6,19H,8H2.
What are the key properties of 3-cyano-N-[(3,4,5-trifluorophenyl)methyl]benzenesulfonamide?
3-cyano-N-[(3,4,5-trifluorophenyl)methyl]benzenesulfonamide has a molecular weight of 326.30 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(3,4,5-trifluorophenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 3292896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).