4-methyl-1-(4-methylphenyl)sulfonylsulfonyl-2,3-dihydrobenzo[f]indole

C20H19NO4S2 — CID 135067362

IUPAC4-methyl-1-(4-methylphenyl)sulfonylsulfonyl-2,3-dihydrobenzo[f]indole
SMILESCc1ccc(S(=O)(=O)S(=O)(=O)N2CCc3c2cc2ccccc2c3C)cc1
InChIInChI=1S/C20H19NO4S2/c1-14-7-9-17(10-8-14)26(22,23)27(24,25)21-12-11-19-15(2)18-6-4-3-5-16(18)13-20(19)21/h3-10,13H,11-12H2,1-2H3
InChIKeyLWJSSKWULFJZRC-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.54
Rot. Bonds3

About 4-methyl-1-(4-methylphenyl)sulfonylsulfonyl-2,3-dihydrobenzo[f]indole

4-methyl-1-(4-methylphenyl)sulfonylsulfonyl-2,3-dihydrobenzo[f]indole (PubChem CID 135067362) has the molecular formula C20H19NO4S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 4-methyl-1-(4-methylphenyl)sulfonylsulfonyl-2,3-dihydrobenzo[f]indole.

Molecular Properties

Compound Name4-methyl-1-(4-methylphenyl)sulfonylsulfonyl-2,3-dihydrobenzo[f]indole
PubChem CID135067362
Molecular FormulaC20H19NO4S2
Molecular Weight401.51 g/mol
Exact Mass401.08
IUPAC Name4-methyl-1-(4-methylphenyl)sulfonylsulfonyl-2,3-dihydrobenzo[f]indole
SMILESCc1ccc(S(=O)(=O)S(=O)(=O)N2CCc3c2cc2ccccc2c3C)cc1
InChIInChI=1S/C20H19NO4S2/c1-14-7-9-17(10-8-14)26(22,23)27(24,25)21-12-11-19-15(2)18-6-4-3-5-16(18)13-20(19)21/h3-10,13H,11-12H2,1-2H3
InChIKeyLWJSSKWULFJZRC-UHFFFAOYSA-N
XLogP3.54
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(4-methylphenyl)sulfonylsulfonyl-2,3-dihydrobenzo[f]indole?
The IUPAC name of 4-methyl-1-(4-methylphenyl)sulfonylsulfonyl-2,3-dihydrobenzo[f]indole (CID 135067362) is 4-methyl-1-(4-methylphenyl)sulfonylsulfonyl-2,3-dihydrobenzo[f]indole.
What is the SMILES notation for 4-methyl-1-(4-methylphenyl)sulfonylsulfonyl-2,3-dihydrobenzo[f]indole?
The canonical SMILES for 4-methyl-1-(4-methylphenyl)sulfonylsulfonyl-2,3-dihydrobenzo[f]indole is Cc1ccc(S(=O)(=O)S(=O)(=O)N2CCc3c2cc2ccccc2c3C)cc1.
What is the InChIKey of 4-methyl-1-(4-methylphenyl)sulfonylsulfonyl-2,3-dihydrobenzo[f]indole?
The InChIKey is LWJSSKWULFJZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4S2/c1-14-7-9-17(10-8-14)26(22,23)27(24,25)21-12-11-19-15(2)18-6-4-3-5-16(18)13-20(19)21/h3-10,13H,11-12H2,1-2H3.
What are the key properties of 4-methyl-1-(4-methylphenyl)sulfonylsulfonyl-2,3-dihydrobenzo[f]indole?
4-methyl-1-(4-methylphenyl)sulfonylsulfonyl-2,3-dihydrobenzo[f]indole has a molecular weight of 401.51 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(4-methylphenyl)sulfonylsulfonyl-2,3-dihydrobenzo[f]indole is sourced from PubChem (CID 135067362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).