4-chloro-N-[1-(4,5-diethyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide

C20H23ClN4O2S — CID 118729157

IUPAC4-chloro-N-[1-(4,5-diethyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide
SMILESCCc1nnc(C(Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)n1CC
InChIInChI=1S/C20H23ClN4O2S/c1-3-19-22-23-20(25(19)4-2)18(14-15-8-6-5-7-9-15)24-28(26,27)17-12-10-16(21)11-13-17/h5-13,18,24H,3-4,14H2,1-2H3
InChIKeyTXTVBHGTUJEYOU-UHFFFAOYSA-N
MW418.95 g/mol
LogP3.78
Rot. Bonds8

About 4-chloro-N-[1-(4,5-diethyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide

4-chloro-N-[1-(4,5-diethyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide (PubChem CID 118729157) has the molecular formula C20H23ClN4O2S and a molecular weight of 418.95 g/mol. Its IUPAC name is 4-chloro-N-[1-(4,5-diethyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[1-(4,5-diethyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide
PubChem CID118729157
Molecular FormulaC20H23ClN4O2S
Molecular Weight418.95 g/mol
Exact Mass418.12
IUPAC Name4-chloro-N-[1-(4,5-diethyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide
SMILESCCc1nnc(C(Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)n1CC
InChIInChI=1S/C20H23ClN4O2S/c1-3-19-22-23-20(25(19)4-2)18(14-15-8-6-5-7-9-15)24-28(26,27)17-12-10-16(21)11-13-17/h5-13,18,24H,3-4,14H2,1-2H3
InChIKeyTXTVBHGTUJEYOU-UHFFFAOYSA-N
XLogP3.78
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-chloro-N-[1-(4,5-diethyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(4,5-diethyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[1-(4,5-diethyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide (CID 118729157) is 4-chloro-N-[1-(4,5-diethyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[1-(4,5-diethyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[1-(4,5-diethyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide is CCc1nnc(C(Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)n1CC.
What is the InChIKey of 4-chloro-N-[1-(4,5-diethyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide?
The InChIKey is TXTVBHGTUJEYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O2S/c1-3-19-22-23-20(25(19)4-2)18(14-15-8-6-5-7-9-15)24-28(26,27)17-12-10-16(21)11-13-17/h5-13,18,24H,3-4,14H2,1-2H3.
What are the key properties of 4-chloro-N-[1-(4,5-diethyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide?
4-chloro-N-[1-(4,5-diethyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide has a molecular weight of 418.95 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(4,5-diethyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide is sourced from PubChem (CID 118729157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).