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

C33H29N5O4S2 — CID 71695075

IUPAC2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)Nc3ccccc3C)nnc2-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C33H29N5O4S2/c1-3-42-25-19-17-24(18-20-25)38-32(35-36-33(38)43-22-31(39)34-29-15-9-7-11-23(29)2)28-21-37(30-16-10-8-14-27(28)30)44(40,41)26-12-5-4-6-13-26/h4-21H,3,22H2,1-2H3,(H,34,39)
InChIKeyXMTCXDKVPNUNOW-UHFFFAOYSA-N
MW623.76 g/mol
LogP6.56
Rot. Bonds10

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

2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide (PubChem CID 71695075) has the molecular formula C33H29N5O4S2 and a molecular weight of 623.76 g/mol. Its IUPAC name is 2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
PubChem CID71695075
Molecular FormulaC33H29N5O4S2
Molecular Weight623.76 g/mol
Exact Mass623.17
IUPAC Name2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)Nc3ccccc3C)nnc2-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C33H29N5O4S2/c1-3-42-25-19-17-24(18-20-25)38-32(35-36-33(38)43-22-31(39)34-29-15-9-7-11-23(29)2)28-21-37(30-16-10-8-14-27(28)30)44(40,41)26-12-5-4-6-13-26/h4-21H,3,22H2,1-2H3,(H,34,39)
InChIKeyXMTCXDKVPNUNOW-UHFFFAOYSA-N
XLogP6.56
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.76
LogP ≤ 56.56
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-(4-ethylphenyl)acetamide
CID 71694978
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-[1-(benzenesulfonyl)indol-3-yl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 71694975
2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 2044726
ethyl (2R)-2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 98397249
1-(benzenesulfonyl)-3-[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]indole
CID 71694914
N-(2-chlorophenyl)-2-[[4-(4-ethoxyphenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154564
N-(2-ethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4276020
2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2040504
2-[[5-(1-ethylindol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 21381010
2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 3815788
2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 2201683

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-(2-methylphenyl)acetamide?
The IUPAC name of 2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide (CID 71695075) is 2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)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-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide is CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3C)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-(2-methylphenyl)acetamide?
The InChIKey is XMTCXDKVPNUNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N5O4S2/c1-3-42-25-19-17-24(18-20-25)38-32(35-36-33(38)43-22-31(39)34-29-15-9-7-11-23(29)2)28-21-37(30-16-10-8-14-27(28)30)44(40,41)26-12-5-4-6-13-26/h4-21H,3,22H2,1-2H3,(H,34,39).
What are the key properties of 2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide has a molecular weight of 623.76 g/mol, XLogP of 6.56, 10 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-(2-methylphenyl)acetamide is sourced from PubChem (CID 71695075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).