3-benzyl-N-[[3-(cyanosulfamoyl)-4-phenylphenyl]methyl]-2-(trifluoromethyl)benzamide

C29H22F3N3O3S — CID 174395225

IUPAC3-benzyl-N-[[3-(cyanosulfamoyl)-4-phenylphenyl]methyl]-2-(trifluoromethyl)benzamide
SMILESN#CNS(=O)(=O)c1cc(CNC(=O)c2cccc(Cc3ccccc3)c2C(F)(F)F)ccc1-c1ccccc1
InChIInChI=1S/C29H22F3N3O3S/c30-29(31,32)27-23(16-20-8-3-1-4-9-20)12-7-13-25(27)28(36)34-18-21-14-15-24(22-10-5-2-6-11-22)26(17-21)39(37,38)35-19-33/h1-15,17,35H,16,18H2,(H,34,36)
InChIKeyUOPQSBLRSVYLMS-UHFFFAOYSA-N
MW549.57 g/mol
LogP5.65
Rot. Bonds8

About 3-benzyl-N-[[3-(cyanosulfamoyl)-4-phenylphenyl]methyl]-2-(trifluoromethyl)benzamide

3-benzyl-N-[[3-(cyanosulfamoyl)-4-phenylphenyl]methyl]-2-(trifluoromethyl)benzamide (PubChem CID 174395225) has the molecular formula C29H22F3N3O3S and a molecular weight of 549.57 g/mol. Its IUPAC name is 3-benzyl-N-[[3-(cyanosulfamoyl)-4-phenylphenyl]methyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-benzyl-N-[[3-(cyanosulfamoyl)-4-phenylphenyl]methyl]-2-(trifluoromethyl)benzamide
PubChem CID174395225
Molecular FormulaC29H22F3N3O3S
Molecular Weight549.57 g/mol
Exact Mass549.13
IUPAC Name3-benzyl-N-[[3-(cyanosulfamoyl)-4-phenylphenyl]methyl]-2-(trifluoromethyl)benzamide
SMILESN#CNS(=O)(=O)c1cc(CNC(=O)c2cccc(Cc3ccccc3)c2C(F)(F)F)ccc1-c1ccccc1
InChIInChI=1S/C29H22F3N3O3S/c30-29(31,32)27-23(16-20-8-3-1-4-9-20)12-7-13-25(27)28(36)34-18-21-14-15-24(22-10-5-2-6-11-22)26(17-21)39(37,38)35-19-33/h1-15,17,35H,16,18H2,(H,34,36)
InChIKeyUOPQSBLRSVYLMS-UHFFFAOYSA-N
XLogP5.65
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.57
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[[3-(cyanosulfamoyl)-4-phenylphenyl]methyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of 3-benzyl-N-[[3-(cyanosulfamoyl)-4-phenylphenyl]methyl]-2-(trifluoromethyl)benzamide (CID 174395225) is 3-benzyl-N-[[3-(cyanosulfamoyl)-4-phenylphenyl]methyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-benzyl-N-[[3-(cyanosulfamoyl)-4-phenylphenyl]methyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for 3-benzyl-N-[[3-(cyanosulfamoyl)-4-phenylphenyl]methyl]-2-(trifluoromethyl)benzamide is N#CNS(=O)(=O)c1cc(CNC(=O)c2cccc(Cc3ccccc3)c2C(F)(F)F)ccc1-c1ccccc1.
What is the InChIKey of 3-benzyl-N-[[3-(cyanosulfamoyl)-4-phenylphenyl]methyl]-2-(trifluoromethyl)benzamide?
The InChIKey is UOPQSBLRSVYLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3N3O3S/c30-29(31,32)27-23(16-20-8-3-1-4-9-20)12-7-13-25(27)28(36)34-18-21-14-15-24(22-10-5-2-6-11-22)26(17-21)39(37,38)35-19-33/h1-15,17,35H,16,18H2,(H,34,36).
What are the key properties of 3-benzyl-N-[[3-(cyanosulfamoyl)-4-phenylphenyl]methyl]-2-(trifluoromethyl)benzamide?
3-benzyl-N-[[3-(cyanosulfamoyl)-4-phenylphenyl]methyl]-2-(trifluoromethyl)benzamide has a molecular weight of 549.57 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[[3-(cyanosulfamoyl)-4-phenylphenyl]methyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 174395225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).