2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide

C16H23N5O3S2 — CID 100794530

IUPAC2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide
SMILESCc1cc(C)c(S(=O)(=O)N(C)CC(=O)NCCSc2ncn[nH]2)c(C)c1
InChIInChI=1S/C16H23N5O3S2/c1-11-7-12(2)15(13(3)8-11)26(23,24)21(4)9-14(22)17-5-6-25-16-18-10-19-20-16/h7-8,10H,5-6,9H2,1-4H3,(H,17,22)(H,18,19,20)
InChIKeyLJVAQOJFWLYPBO-UHFFFAOYSA-N
MW397.53 g/mol
LogP1.26
Rot. Bonds8

About 2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide

2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide (PubChem CID 100794530) has the molecular formula C16H23N5O3S2 and a molecular weight of 397.53 g/mol. Its IUPAC name is 2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide
PubChem CID100794530
Molecular FormulaC16H23N5O3S2
Molecular Weight397.53 g/mol
Exact Mass397.12
IUPAC Name2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide
SMILESCc1cc(C)c(S(=O)(=O)N(C)CC(=O)NCCSc2ncn[nH]2)c(C)c1
InChIInChI=1S/C16H23N5O3S2/c1-11-7-12(2)15(13(3)8-11)26(23,24)21(4)9-14(22)17-5-6-25-16-18-10-19-20-16/h7-8,10H,5-6,9H2,1-4H3,(H,17,22)(H,18,19,20)
InChIKeyLJVAQOJFWLYPBO-UHFFFAOYSA-N
XLogP1.26
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide?
The IUPAC name of 2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide (CID 100794530) is 2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide.
What is the SMILES notation for 2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide?
The canonical SMILES for 2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide is Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)NCCSc2ncn[nH]2)c(C)c1.
What is the InChIKey of 2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide?
The InChIKey is LJVAQOJFWLYPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O3S2/c1-11-7-12(2)15(13(3)8-11)26(23,24)21(4)9-14(22)17-5-6-25-16-18-10-19-20-16/h7-8,10H,5-6,9H2,1-4H3,(H,17,22)(H,18,19,20).
What are the key properties of 2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide?
2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide has a molecular weight of 397.53 g/mol, XLogP of 1.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide is sourced from PubChem (CID 100794530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).