N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-(2,6-difluorophenyl)ethanesulfonamide

C15H18F2N4O2S — CID 131961355

IUPACN-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-(2,6-difluorophenyl)ethanesulfonamide
SMILESCc1nnc(CNS(=O)(=O)CCc2c(F)cccc2F)n1C1CC1
InChIInChI=1S/C15H18F2N4O2S/c1-10-19-20-15(21(10)11-5-6-11)9-18-24(22,23)8-7-12-13(16)3-2-4-14(12)17/h2-4,11,18H,5-9H2,1H3
InChIKeyQRVUAASGQCDBRS-UHFFFAOYSA-N
MW356.40 g/mol
LogP1.86
Rot. Bonds7

About N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-(2,6-difluorophenyl)ethanesulfonamide

N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-(2,6-difluorophenyl)ethanesulfonamide (PubChem CID 131961355) has the molecular formula C15H18F2N4O2S and a molecular weight of 356.40 g/mol. Its IUPAC name is N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-(2,6-difluorophenyl)ethanesulfonamide.

Molecular Properties

Compound NameN-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-(2,6-difluorophenyl)ethanesulfonamide
PubChem CID131961355
Molecular FormulaC15H18F2N4O2S
Molecular Weight356.40 g/mol
Exact Mass356.11
IUPAC NameN-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-(2,6-difluorophenyl)ethanesulfonamide
SMILESCc1nnc(CNS(=O)(=O)CCc2c(F)cccc2F)n1C1CC1
InChIInChI=1S/C15H18F2N4O2S/c1-10-19-20-15(21(10)11-5-6-11)9-18-24(22,23)8-7-12-13(16)3-2-4-14(12)17/h2-4,11,18H,5-9H2,1H3
InChIKeyQRVUAASGQCDBRS-UHFFFAOYSA-N
XLogP1.86
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-(2,6-difluorophenyl)ethanesulfonamide?
The IUPAC name of N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-(2,6-difluorophenyl)ethanesulfonamide (CID 131961355) is N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-(2,6-difluorophenyl)ethanesulfonamide.
What is the SMILES notation for N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-(2,6-difluorophenyl)ethanesulfonamide?
The canonical SMILES for N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-(2,6-difluorophenyl)ethanesulfonamide is Cc1nnc(CNS(=O)(=O)CCc2c(F)cccc2F)n1C1CC1.
What is the InChIKey of N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-(2,6-difluorophenyl)ethanesulfonamide?
The InChIKey is QRVUAASGQCDBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N4O2S/c1-10-19-20-15(21(10)11-5-6-11)9-18-24(22,23)8-7-12-13(16)3-2-4-14(12)17/h2-4,11,18H,5-9H2,1H3.
What are the key properties of N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-(2,6-difluorophenyl)ethanesulfonamide?
N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-(2,6-difluorophenyl)ethanesulfonamide has a molecular weight of 356.40 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-(2,6-difluorophenyl)ethanesulfonamide is sourced from PubChem (CID 131961355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).