N,N-diethyl-4-[4-ethyl-5-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]benzenesulfonamide

C25H31N5O3S2 — CID 3184597

IUPACN,N-diethyl-4-[4-ethyl-5-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)N3c4ccccc4CC3C)n2CC)cc1
InChIInChI=1S/C25H31N5O3S2/c1-5-28(6-2)35(32,33)21-14-12-19(13-15-21)24-26-27-25(29(24)7-3)34-17-23(31)30-18(4)16-20-10-8-9-11-22(20)30/h8-15,18H,5-7,16-17H2,1-4H3
InChIKeyWDSUOCAOELSIFX-UHFFFAOYSA-N
MW513.69 g/mol
LogP4.07
Rot. Bonds9

About N,N-diethyl-4-[4-ethyl-5-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]benzenesulfonamide

N,N-diethyl-4-[4-ethyl-5-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]benzenesulfonamide (PubChem CID 3184597) has the molecular formula C25H31N5O3S2 and a molecular weight of 513.69 g/mol. Its IUPAC name is N,N-diethyl-4-[4-ethyl-5-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[4-ethyl-5-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]benzenesulfonamide
PubChem CID3184597
Molecular FormulaC25H31N5O3S2
Molecular Weight513.69 g/mol
Exact Mass513.19
IUPAC NameN,N-diethyl-4-[4-ethyl-5-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)N3c4ccccc4CC3C)n2CC)cc1
InChIInChI=1S/C25H31N5O3S2/c1-5-28(6-2)35(32,33)21-14-12-19(13-15-21)24-26-27-25(29(24)7-3)34-17-23(31)30-18(4)16-20-10-8-9-11-22(20)30/h8-15,18H,5-7,16-17H2,1-4H3
InChIKeyWDSUOCAOELSIFX-UHFFFAOYSA-N
XLogP4.07
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.69
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N,N-diethyl-4-[4-ethyl-5-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]benzenesulfonamide 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-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 2624158
N,N-diethyl-3-[5-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]benzenesulfonamide
CID 2338808
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 7471925
1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1174634
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3463982
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3173784
2-[[5-[4-(diethylsulfamoyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 1166720
2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 3173671
N,N-diethyl-4-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenesulfonamide
CID 1166675
2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 112782641
2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 112776482
4-[5-(cyanomethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 23761296

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[4-ethyl-5-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[4-ethyl-5-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]benzenesulfonamide (CID 3184597) is N,N-diethyl-4-[4-ethyl-5-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[4-ethyl-5-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[4-ethyl-5-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)N3c4ccccc4CC3C)n2CC)cc1.
What is the InChIKey of N,N-diethyl-4-[4-ethyl-5-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]benzenesulfonamide?
The InChIKey is WDSUOCAOELSIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3S2/c1-5-28(6-2)35(32,33)21-14-12-19(13-15-21)24-26-27-25(29(24)7-3)34-17-23(31)30-18(4)16-20-10-8-9-11-22(20)30/h8-15,18H,5-7,16-17H2,1-4H3.
What are the key properties of N,N-diethyl-4-[4-ethyl-5-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]benzenesulfonamide?
N,N-diethyl-4-[4-ethyl-5-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]benzenesulfonamide has a molecular weight of 513.69 g/mol, XLogP of 4.07, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[4-ethyl-5-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 3184597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).