2-benzyl-1-(4-methylphenyl)sulfonylindole

C44H38N2O4S2 — CID 139092275

IUPAC2-benzyl-1-(4-methylphenyl)sulfonylindole
SMILESCc1ccc(S(=O)(=O)n2c(Cc3ccccc3)cc3ccccc32)cc1.Cc1ccc(S(=O)(=O)n2c(Cc3ccccc3)cc3ccccc32)cc1
InChIInChI=1S/2C22H19NO2S/c2*1-17-11-13-21(14-12-17)26(24,25)23-20(15-18-7-3-2-4-8-18)16-19-9-5-6-10-22(19)23/h2*2-14,16H,15H2,1H3
InChIKeyRRGPKZFYWRAJAI-UHFFFAOYSA-N
MW722.93 g/mol
LogP9.56
Rot. Bonds8

About 2-benzyl-1-(4-methylphenyl)sulfonylindole

2-benzyl-1-(4-methylphenyl)sulfonylindole (PubChem CID 139092275) has the molecular formula C44H38N2O4S2 and a molecular weight of 722.93 g/mol. Its IUPAC name is 2-benzyl-1-(4-methylphenyl)sulfonylindole.

Molecular Properties

Compound Name2-benzyl-1-(4-methylphenyl)sulfonylindole
PubChem CID139092275
Molecular FormulaC44H38N2O4S2
Molecular Weight722.93 g/mol
Exact Mass722.23
IUPAC Name2-benzyl-1-(4-methylphenyl)sulfonylindole
SMILESCc1ccc(S(=O)(=O)n2c(Cc3ccccc3)cc3ccccc32)cc1.Cc1ccc(S(=O)(=O)n2c(Cc3ccccc3)cc3ccccc32)cc1
InChIInChI=1S/2C22H19NO2S/c2*1-17-11-13-21(14-12-17)26(24,25)23-20(15-18-7-3-2-4-8-18)16-19-9-5-6-10-22(19)23/h2*2-14,16H,15H2,1H3
InChIKeyRRGPKZFYWRAJAI-UHFFFAOYSA-N
XLogP9.56
TPSA78.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.93
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(bromomethyl)-1-(4-methylphenyl)sulfonylindole
CID 19047864
2-fluoro-1-(4-methylphenyl)sulfonylindole
CID 14921041
5-bromo-2-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylindole
CID 135298225
1-(4-methylphenyl)sulfonyl-2-phenylmethoxyindole
CID 146169896
1-(benzenesulfonyl)-2-(chloromethyl)indole
CID 18925433
2-benzyl-1-(4-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)indole
CID 141293462
1-(4-methylphenyl)sulfonylquinolin-2-one
CID 11652332
tert-butyl-dimethyl-[4-[1-(4-methylphenyl)sulfonylindol-2-yl]butoxy]silane
CID 102159661
2-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylindole
CID 139694978
3-butyl-1-(4-methylphenyl)sulfonylquinolin-2-one
CID 162411610
3-benzyl-5-methyl-1-(4-methylphenyl)sulfonyl-1,2,4-triazole
CID 11198203
N,N-dibenzyl-2-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]ethanamine
CID 101493083

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-(4-methylphenyl)sulfonylindole?
The IUPAC name of 2-benzyl-1-(4-methylphenyl)sulfonylindole (CID 139092275) is 2-benzyl-1-(4-methylphenyl)sulfonylindole.
What is the SMILES notation for 2-benzyl-1-(4-methylphenyl)sulfonylindole?
The canonical SMILES for 2-benzyl-1-(4-methylphenyl)sulfonylindole is Cc1ccc(S(=O)(=O)n2c(Cc3ccccc3)cc3ccccc32)cc1.Cc1ccc(S(=O)(=O)n2c(Cc3ccccc3)cc3ccccc32)cc1.
What is the InChIKey of 2-benzyl-1-(4-methylphenyl)sulfonylindole?
The InChIKey is RRGPKZFYWRAJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H19NO2S/c2*1-17-11-13-21(14-12-17)26(24,25)23-20(15-18-7-3-2-4-8-18)16-19-9-5-6-10-22(19)23/h2*2-14,16H,15H2,1H3.
What are the key properties of 2-benzyl-1-(4-methylphenyl)sulfonylindole?
2-benzyl-1-(4-methylphenyl)sulfonylindole has a molecular weight of 722.93 g/mol, XLogP of 9.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-(4-methylphenyl)sulfonylindole is sourced from PubChem (CID 139092275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).