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

C19H21ClN4O2S — CID 59438827

IUPAC4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide
SMILESCCn1c(C)nnc1C(Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H21ClN4O2S/c1-3-24-14(2)21-22-19(24)18(13-15-7-5-4-6-8-15)23-27(25,26)17-11-9-16(20)10-12-17/h4-12,18,23H,3,13H2,1-2H3
InChIKeyKRTPZNHXSCQQCQ-UHFFFAOYSA-N
MW404.92 g/mol
LogP3.52
Rot. Bonds7

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

4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide (PubChem CID 59438827) has the molecular formula C19H21ClN4O2S and a molecular weight of 404.92 g/mol. Its IUPAC name is 4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide
PubChem CID59438827
Molecular FormulaC19H21ClN4O2S
Molecular Weight404.92 g/mol
Exact Mass404.11
IUPAC Name4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide
SMILESCCn1c(C)nnc1C(Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H21ClN4O2S/c1-3-24-14(2)21-22-19(24)18(13-15-7-5-4-6-8-15)23-27(25,26)17-11-9-16(20)10-12-17/h4-12,18,23H,3,13H2,1-2H3
InChIKeyKRTPZNHXSCQQCQ-UHFFFAOYSA-N
XLogP3.52
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 ≤ 53.52
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-phenylethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide (CID 59438827) is 4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide is CCn1c(C)nnc1C(Cc1ccccc1)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-phenylethyl]benzenesulfonamide?
The InChIKey is KRTPZNHXSCQQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O2S/c1-3-24-14(2)21-22-19(24)18(13-15-7-5-4-6-8-15)23-27(25,26)17-11-9-16(20)10-12-17/h4-12,18,23H,3,13H2,1-2H3.
What are the key properties of 4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide?
4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide has a molecular weight of 404.92 g/mol, XLogP of 3.52, 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-phenylethyl]benzenesulfonamide is sourced from PubChem (CID 59438827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).