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

C17H25N5O4S2 — CID 100795670

IUPAC2-[(4-ethoxyphenyl)sulfonyl-ethylamino]-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCCSc2n[nH]c(C)n2)cc1
InChIInChI=1S/C17H25N5O4S2/c1-4-22(28(24,25)15-8-6-14(7-9-15)26-5-2)12-16(23)18-10-11-27-17-19-13(3)20-21-17/h6-9H,4-5,10-12H2,1-3H3,(H,18,23)(H,19,20,21)
InChIKeyUZPGIBFNTDEMCS-UHFFFAOYSA-N
MW427.55 g/mol
LogP1.43
Rot. Bonds11

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

2-[(4-ethoxyphenyl)sulfonyl-ethylamino]-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide (PubChem CID 100795670) has the molecular formula C17H25N5O4S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 2-[(4-ethoxyphenyl)sulfonyl-ethylamino]-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[(4-ethoxyphenyl)sulfonyl-ethylamino]-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
PubChem CID100795670
Molecular FormulaC17H25N5O4S2
Molecular Weight427.55 g/mol
Exact Mass427.13
IUPAC Name2-[(4-ethoxyphenyl)sulfonyl-ethylamino]-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCCSc2n[nH]c(C)n2)cc1
InChIInChI=1S/C17H25N5O4S2/c1-4-22(28(24,25)15-8-6-14(7-9-15)26-5-2)12-16(23)18-10-11-27-17-19-13(3)20-21-17/h6-9H,4-5,10-12H2,1-3H3,(H,18,23)(H,19,20,21)
InChIKeyUZPGIBFNTDEMCS-UHFFFAOYSA-N
XLogP1.43
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 51.43
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-[benzyl-(4-ethoxyphenyl)sulfonylamino]-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100797688
2-[(4-ethoxyphenyl)sulfonyl-ethylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100795672
2-[(4-ethoxyphenyl)sulfonyl-ethylamino]-N-(2-methoxyethyl)acetamide
CID 19798440
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100791093
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-[ethyl-(4-fluorophenyl)sulfonylamino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide
CID 100796860
2-[(4-ethoxyphenyl)sulfonyl-ethylamino]-N-(pyridin-4-ylmethyl)acetamide
CID 6493165
2-(4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100796932
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-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide
CID 2284779
N-(4-acetamidophenyl)-2-[(4-ethoxyphenyl)sulfonyl-ethylamino]acetamide
CID 7937656
2-[benzenesulfonyl(benzyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100789656

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxyphenyl)sulfonyl-ethylamino]-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide?
The IUPAC name of 2-[(4-ethoxyphenyl)sulfonyl-ethylamino]-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide (CID 100795670) is 2-[(4-ethoxyphenyl)sulfonyl-ethylamino]-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide.
What is the SMILES notation for 2-[(4-ethoxyphenyl)sulfonyl-ethylamino]-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide?
The canonical SMILES for 2-[(4-ethoxyphenyl)sulfonyl-ethylamino]-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide is CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCCSc2n[nH]c(C)n2)cc1.
What is the InChIKey of 2-[(4-ethoxyphenyl)sulfonyl-ethylamino]-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide?
The InChIKey is UZPGIBFNTDEMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O4S2/c1-4-22(28(24,25)15-8-6-14(7-9-15)26-5-2)12-16(23)18-10-11-27-17-19-13(3)20-21-17/h6-9H,4-5,10-12H2,1-3H3,(H,18,23)(H,19,20,21).
What are the key properties of 2-[(4-ethoxyphenyl)sulfonyl-ethylamino]-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide?
2-[(4-ethoxyphenyl)sulfonyl-ethylamino]-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide has a molecular weight of 427.55 g/mol, XLogP of 1.43, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxyphenyl)sulfonyl-ethylamino]-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide is sourced from PubChem (CID 100795670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).