N-(2-chloro-5-methylsulfonylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C17H15ClN4O3S2 — CID 2080357

IUPACN-(2-chloro-5-methylsulfonylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCS(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nncn2-c2ccccc2)c1
InChIInChI=1S/C17H15ClN4O3S2/c1-27(24,25)13-7-8-14(18)15(9-13)20-16(23)10-26-17-21-19-11-22(17)12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,20,23)
InChIKeyPPVWFMCPOXCVEQ-UHFFFAOYSA-N
MW422.92 g/mol
LogP3.06
Rot. Bonds6

About N-(2-chloro-5-methylsulfonylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(2-chloro-5-methylsulfonylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2080357) has the molecular formula C17H15ClN4O3S2 and a molecular weight of 422.92 g/mol. Its IUPAC name is N-(2-chloro-5-methylsulfonylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-5-methylsulfonylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2080357
Molecular FormulaC17H15ClN4O3S2
Molecular Weight422.92 g/mol
Exact Mass422.03
IUPAC NameN-(2-chloro-5-methylsulfonylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCS(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nncn2-c2ccccc2)c1
InChIInChI=1S/C17H15ClN4O3S2/c1-27(24,25)13-7-8-14(18)15(9-13)20-16(23)10-26-17-21-19-11-22(17)12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,20,23)
InChIKeyPPVWFMCPOXCVEQ-UHFFFAOYSA-N
XLogP3.06
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-methylsulfonylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-chloro-5-methylsulfonylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2080357) is N-(2-chloro-5-methylsulfonylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-chloro-5-methylsulfonylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-chloro-5-methylsulfonylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CS(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nncn2-c2ccccc2)c1.
What is the InChIKey of N-(2-chloro-5-methylsulfonylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is PPVWFMCPOXCVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O3S2/c1-27(24,25)13-7-8-14(18)15(9-13)20-16(23)10-26-17-21-19-11-22(17)12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,20,23).
What are the key properties of N-(2-chloro-5-methylsulfonylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(2-chloro-5-methylsulfonylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 422.92 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-methylsulfonylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2080357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).