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

C19H21ClN4O2S — CID 118729154

IUPAC4-chloro-N-[1-(5-ethyl-4-methyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide
SMILESCCc1nnc(C(Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)n1C
InChIInChI=1S/C19H21ClN4O2S/c1-3-18-21-22-19(24(18)2)17(13-14-7-5-4-6-8-14)23-27(25,26)16-11-9-15(20)10-12-16/h4-12,17,23H,3,13H2,1-2H3
InChIKeyLIFCXCIUEGUESG-UHFFFAOYSA-N
MW404.92 g/mol
LogP3.29
Rot. Bonds7

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

4-chloro-N-[1-(5-ethyl-4-methyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide (PubChem CID 118729154) has the molecular formula C19H21ClN4O2S and a molecular weight of 404.92 g/mol. Its IUPAC name is 4-chloro-N-[1-(5-ethyl-4-methyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[1-(5-ethyl-4-methyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide
PubChem CID118729154
Molecular FormulaC19H21ClN4O2S
Molecular Weight404.92 g/mol
Exact Mass404.11
IUPAC Name4-chloro-N-[1-(5-ethyl-4-methyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide
SMILESCCc1nnc(C(Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)n1C
InChIInChI=1S/C19H21ClN4O2S/c1-3-18-21-22-19(24(18)2)17(13-14-7-5-4-6-8-14)23-27(25,26)16-11-9-15(20)10-12-16/h4-12,17,23H,3,13H2,1-2H3
InChIKeyLIFCXCIUEGUESG-UHFFFAOYSA-N
XLogP3.29
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 53.29
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-(5-ethyl-4-methyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[1-(5-ethyl-4-methyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide (CID 118729154) is 4-chloro-N-[1-(5-ethyl-4-methyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[1-(5-ethyl-4-methyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[1-(5-ethyl-4-methyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide is CCc1nnc(C(Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)n1C.
What is the InChIKey of 4-chloro-N-[1-(5-ethyl-4-methyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide?
The InChIKey is LIFCXCIUEGUESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O2S/c1-3-18-21-22-19(24(18)2)17(13-14-7-5-4-6-8-14)23-27(25,26)16-11-9-15(20)10-12-16/h4-12,17,23H,3,13H2,1-2H3.
What are the key properties of 4-chloro-N-[1-(5-ethyl-4-methyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide?
4-chloro-N-[1-(5-ethyl-4-methyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide has a molecular weight of 404.92 g/mol, XLogP of 3.29, 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-(5-ethyl-4-methyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide is sourced from PubChem (CID 118729154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).