1-(benzenesulfonyl)-2-benzyl-3-phenylsulfanylindole

C27H21NO2S2 — CID 25242898

IUPAC1-(benzenesulfonyl)-2-benzyl-3-phenylsulfanylindole
SMILESO=S(=O)(c1ccccc1)n1c(Cc2ccccc2)c(Sc2ccccc2)c2ccccc21
InChIInChI=1S/C27H21NO2S2/c29-32(30,23-16-8-3-9-17-23)28-25-19-11-10-18-24(25)27(31-22-14-6-2-7-15-22)26(28)20-21-12-4-1-5-13-21/h1-19H,20H2
InChIKeyOGAKBKZRONWIKS-UHFFFAOYSA-N
MW455.60 g/mol
LogP6.62
Rot. Bonds6

About 1-(benzenesulfonyl)-2-benzyl-3-phenylsulfanylindole

1-(benzenesulfonyl)-2-benzyl-3-phenylsulfanylindole (PubChem CID 25242898) has the molecular formula C27H21NO2S2 and a molecular weight of 455.60 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-benzyl-3-phenylsulfanylindole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-benzyl-3-phenylsulfanylindole
PubChem CID25242898
Molecular FormulaC27H21NO2S2
Molecular Weight455.60 g/mol
Exact Mass455.10
IUPAC Name1-(benzenesulfonyl)-2-benzyl-3-phenylsulfanylindole
SMILESO=S(=O)(c1ccccc1)n1c(Cc2ccccc2)c(Sc2ccccc2)c2ccccc21
InChIInChI=1S/C27H21NO2S2/c29-32(30,23-16-8-3-9-17-23)28-25-19-11-10-18-24(25)27(31-22-14-6-2-7-15-22)26(28)20-21-12-4-1-5-13-21/h1-19H,20H2
InChIKeyOGAKBKZRONWIKS-UHFFFAOYSA-N
XLogP6.62
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(benzenesulfonyl)-2-[(2,4-dimethylphenyl)methyl]-3-phenylsulfanylindole
CID 25242839
N-[2-[[1-(benzenesulfonyl)-3-phenylsulfanylindol-2-yl]methyl]phenyl]acetamide
CID 11214429
methyl (E)-3-[1-(benzenesulfonyl)-2-benzylindol-3-yl]prop-2-enoate
CID 102479855
1-(benzenesulfonyl)-2,3-bis(chloromethyl)indole
CID 10428188
1-(benzenesulfonyl)-3-benzylindole
CID 86142945
2-(1-methyl-3-phenylsulfanylindol-2-yl)acetate
CID 4623225
1-(benzenesulfonyl)-3-bromo-2-(methoxymethyl)indole
CID 67280780
1-(benzenesulfonyl)-2-(bromomethyl)indole-3-carbonitrile
CID 86057348
9-(benzenesulfonyl)-4-methylcarbazole
CID 14594808
9-(benzenesulfonyl)-3-(2-naphthalen-2-ylethyl)carbazole
CID 14594824
1-(benzenesulfonyl)-2-(2-phenylethynyl)indole-3-carbaldehyde
CID 10500301
1-(benzenesulfonyl)-2-chloro-3-ethylindole
CID 14416105

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-benzyl-3-phenylsulfanylindole?
The IUPAC name of 1-(benzenesulfonyl)-2-benzyl-3-phenylsulfanylindole (CID 25242898) is 1-(benzenesulfonyl)-2-benzyl-3-phenylsulfanylindole.
What is the SMILES notation for 1-(benzenesulfonyl)-2-benzyl-3-phenylsulfanylindole?
The canonical SMILES for 1-(benzenesulfonyl)-2-benzyl-3-phenylsulfanylindole is O=S(=O)(c1ccccc1)n1c(Cc2ccccc2)c(Sc2ccccc2)c2ccccc21.
What is the InChIKey of 1-(benzenesulfonyl)-2-benzyl-3-phenylsulfanylindole?
The InChIKey is OGAKBKZRONWIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO2S2/c29-32(30,23-16-8-3-9-17-23)28-25-19-11-10-18-24(25)27(31-22-14-6-2-7-15-22)26(28)20-21-12-4-1-5-13-21/h1-19H,20H2.
What are the key properties of 1-(benzenesulfonyl)-2-benzyl-3-phenylsulfanylindole?
1-(benzenesulfonyl)-2-benzyl-3-phenylsulfanylindole has a molecular weight of 455.60 g/mol, XLogP of 6.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-benzyl-3-phenylsulfanylindole is sourced from PubChem (CID 25242898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).