4-chloro-N-[1-(3,4-dimethylphenyl)-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]benzenesulfonamide

C25H24ClF3N2O4S — CID 3269918

IUPAC4-chloro-N-[1-(3,4-dimethylphenyl)-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]benzenesulfonamide
SMILESCc1ccc(N2C(=O)C(NS(=O)(=O)c3ccc(Cl)cc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1C
InChIInChI=1S/C25H24ClF3N2O4S/c1-14-5-8-17(11-15(14)2)31-19-12-23(3,4)13-20(32)21(19)24(22(31)33,25(27,28)29)30-36(34,35)18-9-6-16(26)7-10-18/h5-11,30H,12-13H2,1-4H3
InChIKeyJSJIMCUCGVGADR-UHFFFAOYSA-N
MW540.99 g/mol
LogP5.23
Rot. Bonds4

About 4-chloro-N-[1-(3,4-dimethylphenyl)-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]benzenesulfonamide

4-chloro-N-[1-(3,4-dimethylphenyl)-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]benzenesulfonamide (PubChem CID 3269918) has the molecular formula C25H24ClF3N2O4S and a molecular weight of 540.99 g/mol. Its IUPAC name is 4-chloro-N-[1-(3,4-dimethylphenyl)-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[1-(3,4-dimethylphenyl)-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]benzenesulfonamide
PubChem CID3269918
Molecular FormulaC25H24ClF3N2O4S
Molecular Weight540.99 g/mol
Exact Mass540.11
IUPAC Name4-chloro-N-[1-(3,4-dimethylphenyl)-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]benzenesulfonamide
SMILESCc1ccc(N2C(=O)C(NS(=O)(=O)c3ccc(Cl)cc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1C
InChIInChI=1S/C25H24ClF3N2O4S/c1-14-5-8-17(11-15(14)2)31-19-12-23(3,4)13-20(32)21(19)24(22(31)33,25(27,28)29)30-36(34,35)18-9-6-16(26)7-10-18/h5-11,30H,12-13H2,1-4H3
InChIKeyJSJIMCUCGVGADR-UHFFFAOYSA-N
XLogP5.23
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.99
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(3,4-dimethylphenyl)-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[1-(3,4-dimethylphenyl)-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]benzenesulfonamide (CID 3269918) is 4-chloro-N-[1-(3,4-dimethylphenyl)-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[1-(3,4-dimethylphenyl)-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[1-(3,4-dimethylphenyl)-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]benzenesulfonamide is Cc1ccc(N2C(=O)C(NS(=O)(=O)c3ccc(Cl)cc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1C.
What is the InChIKey of 4-chloro-N-[1-(3,4-dimethylphenyl)-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]benzenesulfonamide?
The InChIKey is JSJIMCUCGVGADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N2O4S/c1-14-5-8-17(11-15(14)2)31-19-12-23(3,4)13-20(32)21(19)24(22(31)33,25(27,28)29)30-36(34,35)18-9-6-16(26)7-10-18/h5-11,30H,12-13H2,1-4H3.
What are the key properties of 4-chloro-N-[1-(3,4-dimethylphenyl)-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]benzenesulfonamide?
4-chloro-N-[1-(3,4-dimethylphenyl)-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]benzenesulfonamide has a molecular weight of 540.99 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(3,4-dimethylphenyl)-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]benzenesulfonamide is sourced from PubChem (CID 3269918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).