2,2-difluoro-1-methylidene-3-(4-methylphenyl)sulfonylbenzo[e]indole

C20H15F2NO2S — CID 134954757

IUPAC2,2-difluoro-1-methylidene-3-(4-methylphenyl)sulfonylbenzo[e]indole
SMILESC=C1c2c(ccc3ccccc23)N(S(=O)(=O)c2ccc(C)cc2)C1(F)F
InChIInChI=1S/C20H15F2NO2S/c1-13-7-10-16(11-8-13)26(24,25)23-18-12-9-15-5-3-4-6-17(15)19(18)14(2)20(23,21)22/h3-12H,2H2,1H3
InChIKeyXCFRRPBEEDZCDV-UHFFFAOYSA-N
MW371.41 g/mol
LogP4.96
Rot. Bonds2

About 2,2-difluoro-1-methylidene-3-(4-methylphenyl)sulfonylbenzo[e]indole

2,2-difluoro-1-methylidene-3-(4-methylphenyl)sulfonylbenzo[e]indole (PubChem CID 134954757) has the molecular formula C20H15F2NO2S and a molecular weight of 371.41 g/mol. Its IUPAC name is 2,2-difluoro-1-methylidene-3-(4-methylphenyl)sulfonylbenzo[e]indole.

Molecular Properties

Compound Name2,2-difluoro-1-methylidene-3-(4-methylphenyl)sulfonylbenzo[e]indole
PubChem CID134954757
Molecular FormulaC20H15F2NO2S
Molecular Weight371.41 g/mol
Exact Mass371.08
IUPAC Name2,2-difluoro-1-methylidene-3-(4-methylphenyl)sulfonylbenzo[e]indole
SMILESC=C1c2c(ccc3ccccc23)N(S(=O)(=O)c2ccc(C)cc2)C1(F)F
InChIInChI=1S/C20H15F2NO2S/c1-13-7-10-16(11-8-13)26(24,25)23-18-12-9-15-5-3-4-6-17(15)19(18)14(2)20(23,21)22/h3-12H,2H2,1H3
InChIKeyXCFRRPBEEDZCDV-UHFFFAOYSA-N
XLogP4.96
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-methylidene-3-(4-methylphenyl)sulfonylbenzo[e]indole?
The IUPAC name of 2,2-difluoro-1-methylidene-3-(4-methylphenyl)sulfonylbenzo[e]indole (CID 134954757) is 2,2-difluoro-1-methylidene-3-(4-methylphenyl)sulfonylbenzo[e]indole.
What is the SMILES notation for 2,2-difluoro-1-methylidene-3-(4-methylphenyl)sulfonylbenzo[e]indole?
The canonical SMILES for 2,2-difluoro-1-methylidene-3-(4-methylphenyl)sulfonylbenzo[e]indole is C=C1c2c(ccc3ccccc23)N(S(=O)(=O)c2ccc(C)cc2)C1(F)F.
What is the InChIKey of 2,2-difluoro-1-methylidene-3-(4-methylphenyl)sulfonylbenzo[e]indole?
The InChIKey is XCFRRPBEEDZCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2NO2S/c1-13-7-10-16(11-8-13)26(24,25)23-18-12-9-15-5-3-4-6-17(15)19(18)14(2)20(23,21)22/h3-12H,2H2,1H3.
What are the key properties of 2,2-difluoro-1-methylidene-3-(4-methylphenyl)sulfonylbenzo[e]indole?
2,2-difluoro-1-methylidene-3-(4-methylphenyl)sulfonylbenzo[e]indole has a molecular weight of 371.41 g/mol, XLogP of 4.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-methylidene-3-(4-methylphenyl)sulfonylbenzo[e]indole is sourced from PubChem (CID 134954757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).