2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide

C34H31N5O4S2 — CID 71694978

IUPAC2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)Nc3ccc(CC)cc3)nnc2-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C34H31N5O4S2/c1-3-24-14-16-25(17-15-24)35-32(40)23-44-34-37-36-33(39(34)26-18-20-27(21-19-26)43-4-2)30-22-38(31-13-9-8-12-29(30)31)45(41,42)28-10-6-5-7-11-28/h5-22H,3-4,23H2,1-2H3,(H,35,40)
InChIKeyXETJZRAZKXCYMT-UHFFFAOYSA-N
MW637.79 g/mol
LogP6.82
Rot. Bonds11

About 2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide

2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide (PubChem CID 71694978) has the molecular formula C34H31N5O4S2 and a molecular weight of 637.79 g/mol. Its IUPAC name is 2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
PubChem CID71694978
Molecular FormulaC34H31N5O4S2
Molecular Weight637.79 g/mol
Exact Mass637.18
IUPAC Name2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)Nc3ccc(CC)cc3)nnc2-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C34H31N5O4S2/c1-3-24-14-16-25(17-15-24)35-32(40)23-44-34-37-36-33(39(34)26-18-20-27(21-19-26)43-4-2)30-22-38(31-13-9-8-12-29(30)31)45(41,42)28-10-6-5-7-11-28/h5-22H,3-4,23H2,1-2H3,(H,35,40)
InChIKeyXETJZRAZKXCYMT-UHFFFAOYSA-N
XLogP6.82
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.79
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 71695075
2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 71694975
1-(azepan-1-yl)-2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 71694966
2-[[5-(4-tert-butylphenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 2042441
2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 135756645
N-(4-ethoxyphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1150619
2-[[4-(4-ethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 126110598
N-(4-bromophenyl)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4605482
ethyl (2R)-2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 98397249
N-(4-bromophenyl)-2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3711074
N-(4-butan-2-ylphenyl)-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4544233
N-(4-ethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5100626

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide?
The IUPAC name of 2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide (CID 71694978) is 2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide.
What is the SMILES notation for 2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide?
The canonical SMILES for 2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide is CCOc1ccc(-n2c(SCC(=O)Nc3ccc(CC)cc3)nnc2-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)cc1.
What is the InChIKey of 2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide?
The InChIKey is XETJZRAZKXCYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N5O4S2/c1-3-24-14-16-25(17-15-24)35-32(40)23-44-34-37-36-33(39(34)26-18-20-27(21-19-26)43-4-2)30-22-38(31-13-9-8-12-29(30)31)45(41,42)28-10-6-5-7-11-28/h5-22H,3-4,23H2,1-2H3,(H,35,40).
What are the key properties of 2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide?
2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide has a molecular weight of 637.79 g/mol, XLogP of 6.82, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide is sourced from PubChem (CID 71694978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).