1-(azepan-1-yl)-2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C32H33N5O4S2 — CID 71694966

IUPAC1-(azepan-1-yl)-2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCOc1ccc(-n2c(SCC(=O)N3CCCCCC3)nnc2-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C32H33N5O4S2/c1-2-41-25-18-16-24(17-19-25)37-31(33-34-32(37)42-23-30(38)35-20-10-3-4-11-21-35)28-22-36(29-15-9-8-14-27(28)29)43(39,40)26-12-6-5-7-13-26/h5-9,12-19,22H,2-4,10-11,20-21,23H2,1H3
InChIKeyNHESDSXIOCUABF-UHFFFAOYSA-N
MW615.78 g/mol
LogP6.02
Rot. Bonds9

About 1-(azepan-1-yl)-2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(azepan-1-yl)-2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 71694966) has the molecular formula C32H33N5O4S2 and a molecular weight of 615.78 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID71694966
Molecular FormulaC32H33N5O4S2
Molecular Weight615.78 g/mol
Exact Mass615.20
IUPAC Name1-(azepan-1-yl)-2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCOc1ccc(-n2c(SCC(=O)N3CCCCCC3)nnc2-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C32H33N5O4S2/c1-2-41-25-18-16-24(17-19-25)37-31(33-34-32(37)42-23-30(38)35-20-10-3-4-11-21-35)28-22-36(29-15-9-8-14-27(28)29)43(39,40)26-12-6-5-7-13-26/h5-9,12-19,22H,2-4,10-11,20-21,23H2,1H3
InChIKeyNHESDSXIOCUABF-UHFFFAOYSA-N
XLogP6.02
TPSA99.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.78
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-(azepan-1-yl)-2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 71694978
2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1005797
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
3-(4-ethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2383778
1-(azepan-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2706954
methyl 2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 71694964
2-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1456142
2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 4261254
2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2549972
2-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2549969

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 71694966) is 1-(azepan-1-yl)-2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is CCOc1ccc(-n2c(SCC(=O)N3CCCCCC3)nnc2-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)cc1.
What is the InChIKey of 1-(azepan-1-yl)-2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is NHESDSXIOCUABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O4S2/c1-2-41-25-18-16-24(17-19-25)37-31(33-34-32(37)42-23-30(38)35-20-10-3-4-11-21-35)28-22-36(29-15-9-8-14-27(28)29)43(39,40)26-12-6-5-7-13-26/h5-9,12-19,22H,2-4,10-11,20-21,23H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(azepan-1-yl)-2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 615.78 g/mol, XLogP of 6.02, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 71694966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).