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

C22H27N5O4S2 — CID 100795672

IUPAC2-[(4-ethoxyphenyl)sulfonyl-ethylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCCSc2n[nH]c(-c3ccccc3)n2)cc1
InChIInChI=1S/C22H27N5O4S2/c1-3-27(33(29,30)19-12-10-18(11-13-19)31-4-2)16-20(28)23-14-15-32-22-24-21(25-26-22)17-8-6-5-7-9-17/h5-13H,3-4,14-16H2,1-2H3,(H,23,28)(H,24,25,26)
InChIKeyRRRFJAPYYWOMQW-UHFFFAOYSA-N
MW489.62 g/mol
LogP2.79
Rot. Bonds12

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

2-[(4-ethoxyphenyl)sulfonyl-ethylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide (PubChem CID 100795672) has the molecular formula C22H27N5O4S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 2-[(4-ethoxyphenyl)sulfonyl-ethylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[(4-ethoxyphenyl)sulfonyl-ethylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
PubChem CID100795672
Molecular FormulaC22H27N5O4S2
Molecular Weight489.62 g/mol
Exact Mass489.15
IUPAC Name2-[(4-ethoxyphenyl)sulfonyl-ethylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCCSc2n[nH]c(-c3ccccc3)n2)cc1
InChIInChI=1S/C22H27N5O4S2/c1-3-27(33(29,30)19-12-10-18(11-13-19)31-4-2)16-20(28)23-14-15-32-22-24-21(25-26-22)17-8-6-5-7-9-17/h5-13H,3-4,14-16H2,1-2H3,(H,23,28)(H,24,25,26)
InChIKeyRRRFJAPYYWOMQW-UHFFFAOYSA-N
XLogP2.79
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 ≤ 52.79
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-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100791093
2-[benzyl-(4-ethoxyphenyl)sulfonylamino]-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100797688
2-[benzenesulfonyl(benzyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100789656
2-[ethylsulfonyl(methyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100784702
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100790171
2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100791310
N-[2-(4-ethoxyphenoxy)ethyl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8848725
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
2-[benzenesulfonyl(cyclohexyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100789838
2-[(4-ethoxyphenyl)sulfonyl-ethylamino]-N-(2-methoxyethyl)acetamide
CID 19798440
2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100788288

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxyphenyl)sulfonyl-ethylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide?
The IUPAC name of 2-[(4-ethoxyphenyl)sulfonyl-ethylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide (CID 100795672) is 2-[(4-ethoxyphenyl)sulfonyl-ethylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide.
What is the SMILES notation for 2-[(4-ethoxyphenyl)sulfonyl-ethylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide?
The canonical SMILES for 2-[(4-ethoxyphenyl)sulfonyl-ethylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide is CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCCSc2n[nH]c(-c3ccccc3)n2)cc1.
What is the InChIKey of 2-[(4-ethoxyphenyl)sulfonyl-ethylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide?
The InChIKey is RRRFJAPYYWOMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S2/c1-3-27(33(29,30)19-12-10-18(11-13-19)31-4-2)16-20(28)23-14-15-32-22-24-21(25-26-22)17-8-6-5-7-9-17/h5-13H,3-4,14-16H2,1-2H3,(H,23,28)(H,24,25,26).
What are the key properties of 2-[(4-ethoxyphenyl)sulfonyl-ethylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide?
2-[(4-ethoxyphenyl)sulfonyl-ethylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide has a molecular weight of 489.62 g/mol, XLogP of 2.79, 12 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-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide is sourced from PubChem (CID 100795672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).