3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-1,3-dimethyl-5-(trifluoromethyl)indol-2-one

C19H16F5NO3S — CID 102140967

IUPAC3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-1,3-dimethyl-5-(trifluoromethyl)indol-2-one
SMILESCN1C(=O)C(C)(CC(F)(F)S(=O)(=O)c2ccccc2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C19H16F5NO3S/c1-17(11-18(20,21)29(27,28)13-6-4-3-5-7-13)14-10-12(19(22,23)24)8-9-15(14)25(2)16(17)26/h3-10H,11H2,1-2H3
InChIKeyWZCWFXXLZWXUOQ-UHFFFAOYSA-N
MW433.40 g/mol
LogP4.40
Rot. Bonds4

About 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-1,3-dimethyl-5-(trifluoromethyl)indol-2-one

3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-1,3-dimethyl-5-(trifluoromethyl)indol-2-one (PubChem CID 102140967) has the molecular formula C19H16F5NO3S and a molecular weight of 433.40 g/mol. Its IUPAC name is 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-1,3-dimethyl-5-(trifluoromethyl)indol-2-one.

Molecular Properties

Compound Name3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-1,3-dimethyl-5-(trifluoromethyl)indol-2-one
PubChem CID102140967
Molecular FormulaC19H16F5NO3S
Molecular Weight433.40 g/mol
Exact Mass433.08
IUPAC Name3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-1,3-dimethyl-5-(trifluoromethyl)indol-2-one
SMILESCN1C(=O)C(C)(CC(F)(F)S(=O)(=O)c2ccccc2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C19H16F5NO3S/c1-17(11-18(20,21)29(27,28)13-6-4-3-5-7-13)14-10-12(19(22,23)24)8-9-15(14)25(2)16(17)26/h3-10H,11H2,1-2H3
InChIKeyWZCWFXXLZWXUOQ-UHFFFAOYSA-N
XLogP4.40
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.40
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-1,3-dimethyl-5-(trifluoromethyl)indol-2-one?
The IUPAC name of 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-1,3-dimethyl-5-(trifluoromethyl)indol-2-one (CID 102140967) is 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-1,3-dimethyl-5-(trifluoromethyl)indol-2-one.
What is the SMILES notation for 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-1,3-dimethyl-5-(trifluoromethyl)indol-2-one?
The canonical SMILES for 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-1,3-dimethyl-5-(trifluoromethyl)indol-2-one is CN1C(=O)C(C)(CC(F)(F)S(=O)(=O)c2ccccc2)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-1,3-dimethyl-5-(trifluoromethyl)indol-2-one?
The InChIKey is WZCWFXXLZWXUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F5NO3S/c1-17(11-18(20,21)29(27,28)13-6-4-3-5-7-13)14-10-12(19(22,23)24)8-9-15(14)25(2)16(17)26/h3-10H,11H2,1-2H3.
What are the key properties of 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-1,3-dimethyl-5-(trifluoromethyl)indol-2-one?
3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-1,3-dimethyl-5-(trifluoromethyl)indol-2-one has a molecular weight of 433.40 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-1,3-dimethyl-5-(trifluoromethyl)indol-2-one is sourced from PubChem (CID 102140967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).