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

C25H23ClN4O3S2 — CID 23407047

IUPAC2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)butanamide
SMILESCCC(Sc1nnc(CS(=O)(=O)c2ccccc2)n1-c1ccccc1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C25H23ClN4O3S2/c1-2-22(24(31)27-19-11-9-10-18(26)16-19)34-25-29-28-23(30(25)20-12-5-3-6-13-20)17-35(32,33)21-14-7-4-8-15-21/h3-16,22H,2,17H2,1H3,(H,27,31)
InChIKeyFNAWKWRBJRFTKP-UHFFFAOYSA-N
MW527.07 g/mol
LogP5.40
Rot. Bonds9

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

2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)butanamide (PubChem CID 23407047) has the molecular formula C25H23ClN4O3S2 and a molecular weight of 527.07 g/mol. Its IUPAC name is 2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)butanamide.

Molecular Properties

Compound Name2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)butanamide
PubChem CID23407047
Molecular FormulaC25H23ClN4O3S2
Molecular Weight527.07 g/mol
Exact Mass526.09
IUPAC Name2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)butanamide
SMILESCCC(Sc1nnc(CS(=O)(=O)c2ccccc2)n1-c1ccccc1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C25H23ClN4O3S2/c1-2-22(24(31)27-19-11-9-10-18(26)16-19)34-25-29-28-23(30(25)20-12-5-3-6-13-20)17-35(32,33)21-14-7-4-8-15-21/h3-16,22H,2,17H2,1H3,(H,27,31)
InChIKeyFNAWKWRBJRFTKP-UHFFFAOYSA-N
XLogP5.40
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.07
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,5-dimethylphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 23408070
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 23406835
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]butanamide
CID 23407048
2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-hydroxyphenyl)butanamide
CID 23406537
3-[2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoic acid
CID 23406283
N-(4-acetamidophenyl)-2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 23406488
2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)butanamide
CID 23406270
2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)butanamide
CID 23406783
4-[2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoic acid
CID 23406538
4-[2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid
CID 23407035
N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 23408091
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(dimethylsulfamoyl)phenyl]propanamide
CID 23407036

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)butanamide?
The IUPAC name of 2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)butanamide (CID 23407047) is 2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)butanamide.
What is the SMILES notation for 2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)butanamide?
The canonical SMILES for 2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)butanamide is CCC(Sc1nnc(CS(=O)(=O)c2ccccc2)n1-c1ccccc1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)butanamide?
The InChIKey is FNAWKWRBJRFTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O3S2/c1-2-22(24(31)27-19-11-9-10-18(26)16-19)34-25-29-28-23(30(25)20-12-5-3-6-13-20)17-35(32,33)21-14-7-4-8-15-21/h3-16,22H,2,17H2,1H3,(H,27,31).
What are the key properties of 2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)butanamide?
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)butanamide has a molecular weight of 527.07 g/mol, XLogP of 5.40, 9 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)butanamide is sourced from PubChem (CID 23407047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).