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

C23H27N5O4S2 — CID 23406488

IUPACN-(4-acetamidophenyl)-2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCCC(Sc1nnc(CS(=O)(=O)c2ccccc2)n1CC)C(=O)Nc1ccc(NC(C)=O)cc1
InChIInChI=1S/C23H27N5O4S2/c1-4-20(22(30)25-18-13-11-17(12-14-18)24-16(3)29)33-23-27-26-21(28(23)5-2)15-34(31,32)19-9-7-6-8-10-19/h6-14,20H,4-5,15H2,1-3H3,(H,24,29)(H,25,30)
InChIKeyRFXCVALQFZBLTA-UHFFFAOYSA-N
MW501.63 g/mol
LogP3.74
Rot. Bonds10

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

N-(4-acetamidophenyl)-2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanamide (PubChem CID 23406488) has the molecular formula C23H27N5O4S2 and a molecular weight of 501.63 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
PubChem CID23406488
Molecular FormulaC23H27N5O4S2
Molecular Weight501.63 g/mol
Exact Mass501.15
IUPAC NameN-(4-acetamidophenyl)-2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCCC(Sc1nnc(CS(=O)(=O)c2ccccc2)n1CC)C(=O)Nc1ccc(NC(C)=O)cc1
InChIInChI=1S/C23H27N5O4S2/c1-4-20(22(30)25-18-13-11-17(12-14-18)24-16(3)29)33-23-27-26-21(28(23)5-2)15-34(31,32)19-9-7-6-8-10-19/h6-14,20H,4-5,15H2,1-3H3,(H,24,29)(H,25,30)
InChIKeyRFXCVALQFZBLTA-UHFFFAOYSA-N
XLogP3.74
TPSA123.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(4-acetamidophenyl)-2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanamide with MolForge

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Related Compounds

4-[2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoic acid
CID 23406538
2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-hydroxyphenyl)butanamide
CID 23406537
2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide
CID 23406478
4-[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoic acid
CID 23407568
2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)butanamide
CID 23406783
2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)butanamide
CID 23406270
3-[2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoic acid
CID 23406283
methyl 2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 23406299
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)butanamide
CID 23407047
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-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 23406342
2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]butanamide
CID 23406228

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The IUPAC name of N-(4-acetamidophenyl)-2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanamide (CID 23406488) is N-(4-acetamidophenyl)-2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanamide is CCC(Sc1nnc(CS(=O)(=O)c2ccccc2)n1CC)C(=O)Nc1ccc(NC(C)=O)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The InChIKey is RFXCVALQFZBLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4S2/c1-4-20(22(30)25-18-13-11-17(12-14-18)24-16(3)29)33-23-27-26-21(28(23)5-2)15-34(31,32)19-9-7-6-8-10-19/h6-14,20H,4-5,15H2,1-3H3,(H,24,29)(H,25,30).
What are the key properties of N-(4-acetamidophenyl)-2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?
N-(4-acetamidophenyl)-2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanamide has a molecular weight of 501.63 g/mol, XLogP of 3.74, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanamide is sourced from PubChem (CID 23406488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).