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

C19H17NO4S2 — CID 135069994

IUPAC1-(4-methylphenyl)sulfonylsulfonyl-2,3-dihydrobenzo[f]indole
SMILESCc1ccc(S(=O)(=O)S(=O)(=O)N2CCc3cc4ccccc4cc32)cc1
InChIInChI=1S/C19H17NO4S2/c1-14-6-8-18(9-7-14)25(21,22)26(23,24)20-11-10-17-12-15-4-2-3-5-16(15)13-19(17)20/h2-9,12-13H,10-11H2,1H3
InChIKeyQAENAMNLLQPROM-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.23
Rot. Bonds3

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

1-(4-methylphenyl)sulfonylsulfonyl-2,3-dihydrobenzo[f]indole (PubChem CID 135069994) has the molecular formula C19H17NO4S2 and a molecular weight of 387.48 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonylsulfonyl-2,3-dihydrobenzo[f]indole.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonylsulfonyl-2,3-dihydrobenzo[f]indole
PubChem CID135069994
Molecular FormulaC19H17NO4S2
Molecular Weight387.48 g/mol
Exact Mass387.06
IUPAC Name1-(4-methylphenyl)sulfonylsulfonyl-2,3-dihydrobenzo[f]indole
SMILESCc1ccc(S(=O)(=O)S(=O)(=O)N2CCc3cc4ccccc4cc32)cc1
InChIInChI=1S/C19H17NO4S2/c1-14-6-8-18(9-7-14)25(21,22)26(23,24)20-11-10-17-12-15-4-2-3-5-16(15)13-19(17)20/h2-9,12-13H,10-11H2,1H3
InChIKeyQAENAMNLLQPROM-UHFFFAOYSA-N
XLogP3.23
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.23
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 1-(4-methylphenyl)sulfonylsulfonyl-2,3-dihydrobenzo[f]indole?
The IUPAC name of 1-(4-methylphenyl)sulfonylsulfonyl-2,3-dihydrobenzo[f]indole (CID 135069994) is 1-(4-methylphenyl)sulfonylsulfonyl-2,3-dihydrobenzo[f]indole.
What is the SMILES notation for 1-(4-methylphenyl)sulfonylsulfonyl-2,3-dihydrobenzo[f]indole?
The canonical SMILES for 1-(4-methylphenyl)sulfonylsulfonyl-2,3-dihydrobenzo[f]indole is Cc1ccc(S(=O)(=O)S(=O)(=O)N2CCc3cc4ccccc4cc32)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonylsulfonyl-2,3-dihydrobenzo[f]indole?
The InChIKey is QAENAMNLLQPROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4S2/c1-14-6-8-18(9-7-14)25(21,22)26(23,24)20-11-10-17-12-15-4-2-3-5-16(15)13-19(17)20/h2-9,12-13H,10-11H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonylsulfonyl-2,3-dihydrobenzo[f]indole?
1-(4-methylphenyl)sulfonylsulfonyl-2,3-dihydrobenzo[f]indole has a molecular weight of 387.48 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonylsulfonyl-2,3-dihydrobenzo[f]indole is sourced from PubChem (CID 135069994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).