4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-2-(4-fluorophenyl)ethyl]benzenesulfonamide

C19H20ClFN4O2S — CID 118729158

IUPAC4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-2-(4-fluorophenyl)ethyl]benzenesulfonamide
SMILESCCn1c(C)nnc1C(Cc1ccc(F)cc1)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClFN4O2S/c1-3-25-13(2)22-23-19(25)18(12-14-4-8-16(21)9-5-14)24-28(26,27)17-10-6-15(20)7-11-17/h4-11,18,24H,3,12H2,1-2H3
InChIKeyQIUFQJNLNIREGJ-UHFFFAOYSA-N
MW422.91 g/mol
LogP3.66
Rot. Bonds7

About 4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-2-(4-fluorophenyl)ethyl]benzenesulfonamide

4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-2-(4-fluorophenyl)ethyl]benzenesulfonamide (PubChem CID 118729158) has the molecular formula C19H20ClFN4O2S and a molecular weight of 422.91 g/mol. Its IUPAC name is 4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-2-(4-fluorophenyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-2-(4-fluorophenyl)ethyl]benzenesulfonamide
PubChem CID118729158
Molecular FormulaC19H20ClFN4O2S
Molecular Weight422.91 g/mol
Exact Mass422.10
IUPAC Name4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-2-(4-fluorophenyl)ethyl]benzenesulfonamide
SMILESCCn1c(C)nnc1C(Cc1ccc(F)cc1)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClFN4O2S/c1-3-25-13(2)22-23-19(25)18(12-14-4-8-16(21)9-5-14)24-28(26,27)17-10-6-15(20)7-11-17/h4-11,18,24H,3,12H2,1-2H3
InChIKeyQIUFQJNLNIREGJ-UHFFFAOYSA-N
XLogP3.66
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-2-(4-fluorophenyl)ethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-2-(4-fluorophenyl)ethyl]benzenesulfonamide (CID 118729158) is 4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-2-(4-fluorophenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-2-(4-fluorophenyl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-2-(4-fluorophenyl)ethyl]benzenesulfonamide is CCn1c(C)nnc1C(Cc1ccc(F)cc1)NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-2-(4-fluorophenyl)ethyl]benzenesulfonamide?
The InChIKey is QIUFQJNLNIREGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN4O2S/c1-3-25-13(2)22-23-19(25)18(12-14-4-8-16(21)9-5-14)24-28(26,27)17-10-6-15(20)7-11-17/h4-11,18,24H,3,12H2,1-2H3.
What are the key properties of 4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-2-(4-fluorophenyl)ethyl]benzenesulfonamide?
4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-2-(4-fluorophenyl)ethyl]benzenesulfonamide has a molecular weight of 422.91 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-2-(4-fluorophenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 118729158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).