2,2-difluoro-5-methyl-3-methylidene-1-(4-methylphenyl)sulfonylindole

C17H15F2NO2S — CID 134954754

IUPAC2,2-difluoro-5-methyl-3-methylidene-1-(4-methylphenyl)sulfonylindole
SMILESC=C1c2cc(C)ccc2N(S(=O)(=O)c2ccc(C)cc2)C1(F)F
InChIInChI=1S/C17H15F2NO2S/c1-11-4-7-14(8-5-11)23(21,22)20-16-9-6-12(2)10-15(16)13(3)17(20,18)19/h4-10H,3H2,1-2H3
InChIKeyQBGOUIDWIZPLEL-UHFFFAOYSA-N
MW335.38 g/mol
LogP4.12
Rot. Bonds2

About 2,2-difluoro-5-methyl-3-methylidene-1-(4-methylphenyl)sulfonylindole

2,2-difluoro-5-methyl-3-methylidene-1-(4-methylphenyl)sulfonylindole (PubChem CID 134954754) has the molecular formula C17H15F2NO2S and a molecular weight of 335.38 g/mol. Its IUPAC name is 2,2-difluoro-5-methyl-3-methylidene-1-(4-methylphenyl)sulfonylindole.

Molecular Properties

Compound Name2,2-difluoro-5-methyl-3-methylidene-1-(4-methylphenyl)sulfonylindole
PubChem CID134954754
Molecular FormulaC17H15F2NO2S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Name2,2-difluoro-5-methyl-3-methylidene-1-(4-methylphenyl)sulfonylindole
SMILESC=C1c2cc(C)ccc2N(S(=O)(=O)c2ccc(C)cc2)C1(F)F
InChIInChI=1S/C17H15F2NO2S/c1-11-4-7-14(8-5-11)23(21,22)20-16-9-6-12(2)10-15(16)13(3)17(20,18)19/h4-10H,3H2,1-2H3
InChIKeyQBGOUIDWIZPLEL-UHFFFAOYSA-N
XLogP4.12
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 54.12
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-5-methyl-3-methylidene-1-(4-methylphenyl)sulfonylindole?
The IUPAC name of 2,2-difluoro-5-methyl-3-methylidene-1-(4-methylphenyl)sulfonylindole (CID 134954754) is 2,2-difluoro-5-methyl-3-methylidene-1-(4-methylphenyl)sulfonylindole.
What is the SMILES notation for 2,2-difluoro-5-methyl-3-methylidene-1-(4-methylphenyl)sulfonylindole?
The canonical SMILES for 2,2-difluoro-5-methyl-3-methylidene-1-(4-methylphenyl)sulfonylindole is C=C1c2cc(C)ccc2N(S(=O)(=O)c2ccc(C)cc2)C1(F)F.
What is the InChIKey of 2,2-difluoro-5-methyl-3-methylidene-1-(4-methylphenyl)sulfonylindole?
The InChIKey is QBGOUIDWIZPLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2NO2S/c1-11-4-7-14(8-5-11)23(21,22)20-16-9-6-12(2)10-15(16)13(3)17(20,18)19/h4-10H,3H2,1-2H3.
What are the key properties of 2,2-difluoro-5-methyl-3-methylidene-1-(4-methylphenyl)sulfonylindole?
2,2-difluoro-5-methyl-3-methylidene-1-(4-methylphenyl)sulfonylindole has a molecular weight of 335.38 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-5-methyl-3-methylidene-1-(4-methylphenyl)sulfonylindole is sourced from PubChem (CID 134954754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).