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

C23H19ClN4O3S2 — CID 23406835

IUPAC2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
SMILESO=C(CSc1nnc(CS(=O)(=O)c2ccccc2)n1-c1ccccc1)Nc1cccc(Cl)c1
InChIInChI=1S/C23H19ClN4O3S2/c24-17-8-7-9-18(14-17)25-22(29)15-32-23-27-26-21(28(23)19-10-3-1-4-11-19)16-33(30,31)20-12-5-2-6-13-20/h1-14H,15-16H2,(H,25,29)
InChIKeyGTRJTVWXNGBDCJ-UHFFFAOYSA-N
MW499.02 g/mol
LogP4.63
Rot. Bonds8

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

2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide (PubChem CID 23406835) has the molecular formula C23H19ClN4O3S2 and a molecular weight of 499.02 g/mol. Its IUPAC name is 2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
PubChem CID23406835
Molecular FormulaC23H19ClN4O3S2
Molecular Weight499.02 g/mol
Exact Mass498.06
IUPAC Name2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
SMILESO=C(CSc1nnc(CS(=O)(=O)c2ccccc2)n1-c1ccccc1)Nc1cccc(Cl)c1
InChIInChI=1S/C23H19ClN4O3S2/c24-17-8-7-9-18(14-17)25-22(29)15-32-23-27-26-21(28(23)19-10-3-1-4-11-19)16-33(30,31)20-12-5-2-6-13-20/h1-14H,15-16H2,(H,25,29)
InChIKeyGTRJTVWXNGBDCJ-UHFFFAOYSA-N
XLogP4.63
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.02
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[[2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 23406849
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 23406879
N-(4-acetamidophenyl)-2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23406982
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 23406973
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)butanamide
CID 23407047
N-(3-chlorophenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013867
N-(3-chlorophenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1076859
N-(3-chlorophenyl)-2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1147403
N-(3-chloro-4-methoxyphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23407869
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 23406866
N-(3-chlorophenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 45010658
N-(4-ethylphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23407899

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide?
The IUPAC name of 2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide (CID 23406835) is 2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide.
What is the SMILES notation for 2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide?
The canonical SMILES for 2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide is O=C(CSc1nnc(CS(=O)(=O)c2ccccc2)n1-c1ccccc1)Nc1cccc(Cl)c1.
What is the InChIKey of 2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide?
The InChIKey is GTRJTVWXNGBDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O3S2/c24-17-8-7-9-18(14-17)25-22(29)15-32-23-27-26-21(28(23)19-10-3-1-4-11-19)16-33(30,31)20-12-5-2-6-13-20/h1-14H,15-16H2,(H,25,29).
What are the key properties of 2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide?
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide has a molecular weight of 499.02 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide is sourced from PubChem (CID 23406835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).