3,4-difluoro-N-[[3-[4-[2-(2H-triazol-4-yl)propan-2-ylsulfamoyl]phenyl]phenyl]methyl]benzamide

C25H23F2N5O3S — CID 129158469

IUPAC3,4-difluoro-N-[[3-[4-[2-(2H-triazol-4-yl)propan-2-ylsulfamoyl]phenyl]phenyl]methyl]benzamide
SMILESCC(C)(NS(=O)(=O)c1ccc(-c2cccc(CNC(=O)c3ccc(F)c(F)c3)c2)cc1)c1cn[nH]n1
InChIInChI=1S/C25H23F2N5O3S/c1-25(2,23-15-29-32-30-23)31-36(34,35)20-9-6-17(7-10-20)18-5-3-4-16(12-18)14-28-24(33)19-8-11-21(26)22(27)13-19/h3-13,15,31H,14H2,1-2H3,(H,28,33)(H,29,30,32)
InChIKeyWCVWYOUKOWSELO-UHFFFAOYSA-N
MW511.55 g/mol
LogP3.89
Rot. Bonds8

About 3,4-difluoro-N-[[3-[4-[2-(2H-triazol-4-yl)propan-2-ylsulfamoyl]phenyl]phenyl]methyl]benzamide

3,4-difluoro-N-[[3-[4-[2-(2H-triazol-4-yl)propan-2-ylsulfamoyl]phenyl]phenyl]methyl]benzamide (PubChem CID 129158469) has the molecular formula C25H23F2N5O3S and a molecular weight of 511.55 g/mol. Its IUPAC name is 3,4-difluoro-N-[[3-[4-[2-(2H-triazol-4-yl)propan-2-ylsulfamoyl]phenyl]phenyl]methyl]benzamide.

Molecular Properties

Compound Name3,4-difluoro-N-[[3-[4-[2-(2H-triazol-4-yl)propan-2-ylsulfamoyl]phenyl]phenyl]methyl]benzamide
PubChem CID129158469
Molecular FormulaC25H23F2N5O3S
Molecular Weight511.55 g/mol
Exact Mass511.15
IUPAC Name3,4-difluoro-N-[[3-[4-[2-(2H-triazol-4-yl)propan-2-ylsulfamoyl]phenyl]phenyl]methyl]benzamide
SMILESCC(C)(NS(=O)(=O)c1ccc(-c2cccc(CNC(=O)c3ccc(F)c(F)c3)c2)cc1)c1cn[nH]n1
InChIInChI=1S/C25H23F2N5O3S/c1-25(2,23-15-29-32-30-23)31-36(34,35)20-9-6-17(7-10-20)18-5-3-4-16(12-18)14-28-24(33)19-8-11-21(26)22(27)13-19/h3-13,15,31H,14H2,1-2H3,(H,28,33)(H,29,30,32)
InChIKeyWCVWYOUKOWSELO-UHFFFAOYSA-N
XLogP3.89
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.55
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-difluoro-N-[4-[4-[2-(2H-triazol-4-yl)propan-2-ylsulfamoyl]phenyl]phenyl]benzamide
CID 24823523
N-[[1-[(2S)-1-[(2,5-difluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide
CID 25177402
N-[[1-[1-[(2,5-difluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide
CID 59552417
3-Fluoro-4-[2-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide
CID 126720499
4-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]triazol-2-yl]sulfonyl-N-prop-2-ynylbenzamide
CID 155213285
4-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]triazol-1-yl]sulfonyl-N-prop-2-ynylbenzamide
CID 155213407
4-[4-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]triazol-2-yl]sulfonyl-N-prop-2-ynylbenzamide
CID 155213630
4-[4-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]triazol-1-yl]sulfonyl-N-prop-2-ynylbenzamide
CID 155213672
4-[4-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]triazol-1-yl]sulfonyl-N-propylbenzamide
CID 169655202
N-[[1-(4-methylphenyl)sulfonyltriazol-4-yl]methyl]-2-(trifluoromethyl)benzamide
CID 176255177
4-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]triazol-1-yl]sulfonyl-N-ethynylbenzamide
CID 176835571
3-(cyclohexylsulfamoyl)-N-[1-(4-fluorophenyl)ethyl]-5-(1H-pyrazol-5-yl)benzamide
CID 45162936

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[[3-[4-[2-(2H-triazol-4-yl)propan-2-ylsulfamoyl]phenyl]phenyl]methyl]benzamide?
The IUPAC name of 3,4-difluoro-N-[[3-[4-[2-(2H-triazol-4-yl)propan-2-ylsulfamoyl]phenyl]phenyl]methyl]benzamide (CID 129158469) is 3,4-difluoro-N-[[3-[4-[2-(2H-triazol-4-yl)propan-2-ylsulfamoyl]phenyl]phenyl]methyl]benzamide.
What is the SMILES notation for 3,4-difluoro-N-[[3-[4-[2-(2H-triazol-4-yl)propan-2-ylsulfamoyl]phenyl]phenyl]methyl]benzamide?
The canonical SMILES for 3,4-difluoro-N-[[3-[4-[2-(2H-triazol-4-yl)propan-2-ylsulfamoyl]phenyl]phenyl]methyl]benzamide is CC(C)(NS(=O)(=O)c1ccc(-c2cccc(CNC(=O)c3ccc(F)c(F)c3)c2)cc1)c1cn[nH]n1.
What is the InChIKey of 3,4-difluoro-N-[[3-[4-[2-(2H-triazol-4-yl)propan-2-ylsulfamoyl]phenyl]phenyl]methyl]benzamide?
The InChIKey is WCVWYOUKOWSELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O3S/c1-25(2,23-15-29-32-30-23)31-36(34,35)20-9-6-17(7-10-20)18-5-3-4-16(12-18)14-28-24(33)19-8-11-21(26)22(27)13-19/h3-13,15,31H,14H2,1-2H3,(H,28,33)(H,29,30,32).
What are the key properties of 3,4-difluoro-N-[[3-[4-[2-(2H-triazol-4-yl)propan-2-ylsulfamoyl]phenyl]phenyl]methyl]benzamide?
3,4-difluoro-N-[[3-[4-[2-(2H-triazol-4-yl)propan-2-ylsulfamoyl]phenyl]phenyl]methyl]benzamide has a molecular weight of 511.55 g/mol, XLogP of 3.89, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[[3-[4-[2-(2H-triazol-4-yl)propan-2-ylsulfamoyl]phenyl]phenyl]methyl]benzamide is sourced from PubChem (CID 129158469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).