2-[benzyl-(4-ethoxyphenyl)sulfonylamino]-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide

C22H27N5O4S2 — CID 100797688

IUPAC2-[benzyl-(4-ethoxyphenyl)sulfonylamino]-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)NCCSc2n[nH]c(C)n2)Cc2ccccc2)cc1
InChIInChI=1S/C22H27N5O4S2/c1-3-31-19-9-11-20(12-10-19)33(29,30)27(15-18-7-5-4-6-8-18)16-21(28)23-13-14-32-22-24-17(2)25-26-22/h4-12H,3,13-16H2,1-2H3,(H,23,28)(H,24,25,26)
InChIKeyACBZAZSXBBRVEJ-UHFFFAOYSA-N
MW489.62 g/mol
LogP2.61
Rot. Bonds12

About 2-[benzyl-(4-ethoxyphenyl)sulfonylamino]-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide

2-[benzyl-(4-ethoxyphenyl)sulfonylamino]-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide (PubChem CID 100797688) has the molecular formula C22H27N5O4S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 2-[benzyl-(4-ethoxyphenyl)sulfonylamino]-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[benzyl-(4-ethoxyphenyl)sulfonylamino]-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
PubChem CID100797688
Molecular FormulaC22H27N5O4S2
Molecular Weight489.62 g/mol
Exact Mass489.15
IUPAC Name2-[benzyl-(4-ethoxyphenyl)sulfonylamino]-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)NCCSc2n[nH]c(C)n2)Cc2ccccc2)cc1
InChIInChI=1S/C22H27N5O4S2/c1-3-31-19-9-11-20(12-10-19)33(29,30)27(15-18-7-5-4-6-8-18)16-21(28)23-13-14-32-22-24-17(2)25-26-22/h4-12H,3,13-16H2,1-2H3,(H,23,28)(H,24,25,26)
InChIKeyACBZAZSXBBRVEJ-UHFFFAOYSA-N
XLogP2.61
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-ethoxyphenyl)sulfonyl-ethylamino]-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100795670
2-[(4-ethoxyphenyl)sulfonyl-ethylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100795672
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100791093
2-[benzenesulfonyl(benzyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100789656
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100790171
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
2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100791310
N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 100795004
N,N-dibenzyl-4-ethoxybenzenesulfonamide
CID 1338803
2-[benzyl-(4-ethoxyphenyl)sulfonylamino]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]acetamide
CID 100797730
2-[benzyl-(4-ethoxyphenyl)sulfonylamino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43874695
2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100796478

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(4-ethoxyphenyl)sulfonylamino]-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide?
The IUPAC name of 2-[benzyl-(4-ethoxyphenyl)sulfonylamino]-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide (CID 100797688) is 2-[benzyl-(4-ethoxyphenyl)sulfonylamino]-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide.
What is the SMILES notation for 2-[benzyl-(4-ethoxyphenyl)sulfonylamino]-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide?
The canonical SMILES for 2-[benzyl-(4-ethoxyphenyl)sulfonylamino]-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide is CCOc1ccc(S(=O)(=O)N(CC(=O)NCCSc2n[nH]c(C)n2)Cc2ccccc2)cc1.
What is the InChIKey of 2-[benzyl-(4-ethoxyphenyl)sulfonylamino]-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide?
The InChIKey is ACBZAZSXBBRVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S2/c1-3-31-19-9-11-20(12-10-19)33(29,30)27(15-18-7-5-4-6-8-18)16-21(28)23-13-14-32-22-24-17(2)25-26-22/h4-12H,3,13-16H2,1-2H3,(H,23,28)(H,24,25,26).
What are the key properties of 2-[benzyl-(4-ethoxyphenyl)sulfonylamino]-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide?
2-[benzyl-(4-ethoxyphenyl)sulfonylamino]-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide has a molecular weight of 489.62 g/mol, XLogP of 2.61, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(4-ethoxyphenyl)sulfonylamino]-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide is sourced from PubChem (CID 100797688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).