1-(benzenesulfonyl)-2-[(2,4-dimethylphenyl)methyl]-3-phenylsulfanylindole

C29H25NO2S2 — CID 25242839

IUPAC1-(benzenesulfonyl)-2-[(2,4-dimethylphenyl)methyl]-3-phenylsulfanylindole
SMILESCc1ccc(Cc2c(Sc3ccccc3)c3ccccc3n2S(=O)(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C29H25NO2S2/c1-21-17-18-23(22(2)19-21)20-28-29(33-24-11-5-3-6-12-24)26-15-9-10-16-27(26)30(28)34(31,32)25-13-7-4-8-14-25/h3-19H,20H2,1-2H3
InChIKeyMOZLUIRXWARPSP-UHFFFAOYSA-N
MW483.66 g/mol
LogP7.24
Rot. Bonds6

About 1-(benzenesulfonyl)-2-[(2,4-dimethylphenyl)methyl]-3-phenylsulfanylindole

1-(benzenesulfonyl)-2-[(2,4-dimethylphenyl)methyl]-3-phenylsulfanylindole (PubChem CID 25242839) has the molecular formula C29H25NO2S2 and a molecular weight of 483.66 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-[(2,4-dimethylphenyl)methyl]-3-phenylsulfanylindole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-[(2,4-dimethylphenyl)methyl]-3-phenylsulfanylindole
PubChem CID25242839
Molecular FormulaC29H25NO2S2
Molecular Weight483.66 g/mol
Exact Mass483.13
IUPAC Name1-(benzenesulfonyl)-2-[(2,4-dimethylphenyl)methyl]-3-phenylsulfanylindole
SMILESCc1ccc(Cc2c(Sc3ccccc3)c3ccccc3n2S(=O)(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C29H25NO2S2/c1-21-17-18-23(22(2)19-21)20-28-29(33-24-11-5-3-6-12-24)26-15-9-10-16-27(26)30(28)34(31,32)25-13-7-4-8-14-25/h3-19H,20H2,1-2H3
InChIKeyMOZLUIRXWARPSP-UHFFFAOYSA-N
XLogP7.24
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.66
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-[(2,4-dimethylphenyl)methyl]-3-phenylsulfanylindole?
The IUPAC name of 1-(benzenesulfonyl)-2-[(2,4-dimethylphenyl)methyl]-3-phenylsulfanylindole (CID 25242839) is 1-(benzenesulfonyl)-2-[(2,4-dimethylphenyl)methyl]-3-phenylsulfanylindole.
What is the SMILES notation for 1-(benzenesulfonyl)-2-[(2,4-dimethylphenyl)methyl]-3-phenylsulfanylindole?
The canonical SMILES for 1-(benzenesulfonyl)-2-[(2,4-dimethylphenyl)methyl]-3-phenylsulfanylindole is Cc1ccc(Cc2c(Sc3ccccc3)c3ccccc3n2S(=O)(=O)c2ccccc2)c(C)c1.
What is the InChIKey of 1-(benzenesulfonyl)-2-[(2,4-dimethylphenyl)methyl]-3-phenylsulfanylindole?
The InChIKey is MOZLUIRXWARPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO2S2/c1-21-17-18-23(22(2)19-21)20-28-29(33-24-11-5-3-6-12-24)26-15-9-10-16-27(26)30(28)34(31,32)25-13-7-4-8-14-25/h3-19H,20H2,1-2H3.
What are the key properties of 1-(benzenesulfonyl)-2-[(2,4-dimethylphenyl)methyl]-3-phenylsulfanylindole?
1-(benzenesulfonyl)-2-[(2,4-dimethylphenyl)methyl]-3-phenylsulfanylindole has a molecular weight of 483.66 g/mol, XLogP of 7.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-[(2,4-dimethylphenyl)methyl]-3-phenylsulfanylindole is sourced from PubChem (CID 25242839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).