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

C23H29N5O3S2 — CID 100795071

IUPAC2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide
SMILESCc1ccc(CN(CC(=O)NCCSc2ncn[nH]2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C23H29N5O3S2/c1-16-5-7-20(8-6-16)13-28(14-21(29)24-9-10-32-23-25-15-26-27-23)33(30,31)22-18(3)11-17(2)12-19(22)4/h5-8,11-12,15H,9-10,13-14H2,1-4H3,(H,24,29)(H,25,26,27)
InChIKeyUJFXXYGJOFTOMH-UHFFFAOYSA-N
MW487.65 g/mol
LogP3.14
Rot. Bonds10

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

2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide (PubChem CID 100795071) has the molecular formula C23H29N5O3S2 and a molecular weight of 487.65 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide
PubChem CID100795071
Molecular FormulaC23H29N5O3S2
Molecular Weight487.65 g/mol
Exact Mass487.17
IUPAC Name2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide
SMILESCc1ccc(CN(CC(=O)NCCSc2ncn[nH]2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C23H29N5O3S2/c1-16-5-7-20(8-6-16)13-28(14-21(29)24-9-10-32-23-25-15-26-27-23)33(30,31)22-18(3)11-17(2)12-19(22)4/h5-8,11-12,15H,9-10,13-14H2,1-4H3,(H,24,29)(H,25,26,27)
InChIKeyUJFXXYGJOFTOMH-UHFFFAOYSA-N
XLogP3.14
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 53.14
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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Related Compounds

2-[benzyl-(2,5-dimethylphenyl)sulfonylamino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide
CID 100781708
2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide
CID 100794530
2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100795073
N-(3-methylbutyl)-2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 126371796
2-[ethyl-(4-fluorophenyl)sulfonylamino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide
CID 100796860
2-[benzenesulfonyl(2-phenylethyl)amino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide
CID 100789741
2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 28561338
2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide
CID 100794741
N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 100795004
2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-ethylacetamide
CID 29431037
2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-prop-2-enylacetamide
CID 4105507
2-[(3,4-dichlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-pentylacetamide
CID 21373534

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide?
The IUPAC name of 2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide (CID 100795071) is 2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide.
What is the SMILES notation for 2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide?
The canonical SMILES for 2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide is Cc1ccc(CN(CC(=O)NCCSc2ncn[nH]2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide?
The InChIKey is UJFXXYGJOFTOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3S2/c1-16-5-7-20(8-6-16)13-28(14-21(29)24-9-10-32-23-25-15-26-27-23)33(30,31)22-18(3)11-17(2)12-19(22)4/h5-8,11-12,15H,9-10,13-14H2,1-4H3,(H,24,29)(H,25,26,27).
What are the key properties of 2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide?
2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide has a molecular weight of 487.65 g/mol, XLogP of 3.14, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide is sourced from PubChem (CID 100795071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).