2-(2,2-difluorocyclopropyl)-N-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)benzenesulfonamide

C18H16F2N4O2S — CID 155959490

IUPAC2-(2,2-difluorocyclopropyl)-N-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)benzenesulfonamide
SMILESCc1nc(NS(=O)(=O)c2ccccc2C2CC2(F)F)nn1-c1ccccc1
InChIInChI=1S/C18H16F2N4O2S/c1-12-21-17(22-24(12)13-7-3-2-4-8-13)23-27(25,26)16-10-6-5-9-14(16)15-11-18(15,19)20/h2-10,15H,11H2,1H3,(H,22,23)
InChIKeyLTSKKJBYIILNKW-UHFFFAOYSA-N
MW390.42 g/mol
LogP3.50
Rot. Bonds5

About 2-(2,2-difluorocyclopropyl)-N-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)benzenesulfonamide

2-(2,2-difluorocyclopropyl)-N-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)benzenesulfonamide (PubChem CID 155959490) has the molecular formula C18H16F2N4O2S and a molecular weight of 390.42 g/mol. Its IUPAC name is 2-(2,2-difluorocyclopropyl)-N-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-(2,2-difluorocyclopropyl)-N-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)benzenesulfonamide
PubChem CID155959490
Molecular FormulaC18H16F2N4O2S
Molecular Weight390.42 g/mol
Exact Mass390.10
IUPAC Name2-(2,2-difluorocyclopropyl)-N-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)benzenesulfonamide
SMILESCc1nc(NS(=O)(=O)c2ccccc2C2CC2(F)F)nn1-c1ccccc1
InChIInChI=1S/C18H16F2N4O2S/c1-12-21-17(22-24(12)13-7-3-2-4-8-13)23-27(25,26)16-10-6-5-9-14(16)15-11-18(15,19)20/h2-10,15H,11H2,1H3,(H,22,23)
InChIKeyLTSKKJBYIILNKW-UHFFFAOYSA-N
XLogP3.50
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluorocyclopropyl)-N-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)benzenesulfonamide?
The IUPAC name of 2-(2,2-difluorocyclopropyl)-N-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)benzenesulfonamide (CID 155959490) is 2-(2,2-difluorocyclopropyl)-N-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)benzenesulfonamide.
What is the SMILES notation for 2-(2,2-difluorocyclopropyl)-N-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)benzenesulfonamide?
The canonical SMILES for 2-(2,2-difluorocyclopropyl)-N-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)benzenesulfonamide is Cc1nc(NS(=O)(=O)c2ccccc2C2CC2(F)F)nn1-c1ccccc1.
What is the InChIKey of 2-(2,2-difluorocyclopropyl)-N-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)benzenesulfonamide?
The InChIKey is LTSKKJBYIILNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4O2S/c1-12-21-17(22-24(12)13-7-3-2-4-8-13)23-27(25,26)16-10-6-5-9-14(16)15-11-18(15,19)20/h2-10,15H,11H2,1H3,(H,22,23).
What are the key properties of 2-(2,2-difluorocyclopropyl)-N-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)benzenesulfonamide?
2-(2,2-difluorocyclopropyl)-N-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)benzenesulfonamide has a molecular weight of 390.42 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluorocyclopropyl)-N-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 155959490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).