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

C25H25F3N2O4S — CID 2032445

IUPACN-[(3S)-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)c3ccccc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1C
InChIInChI=1S/C25H25F3N2O4S/c1-15-10-11-17(12-16(15)2)30-19-13-23(3,4)14-20(31)21(19)24(22(30)32,25(26,27)28)29-35(33,34)18-8-6-5-7-9-18/h5-12,29H,13-14H2,1-4H3/t24-/m0/s1
InChIKeyCNCCBRSHGITCHR-DEOSSOPVSA-N
MW506.55 g/mol
LogP4.57
Rot. Bonds4

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

N-[(3S)-1-(3,4-dimethylphenyl)-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]benzenesulfonamide (PubChem CID 2032445) has the molecular formula C25H25F3N2O4S and a molecular weight of 506.55 g/mol. Its IUPAC name is N-[(3S)-1-(3,4-dimethylphenyl)-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(3S)-1-(3,4-dimethylphenyl)-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]benzenesulfonamide
PubChem CID2032445
Molecular FormulaC25H25F3N2O4S
Molecular Weight506.55 g/mol
Exact Mass506.15
IUPAC NameN-[(3S)-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)c3ccccc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1C
InChIInChI=1S/C25H25F3N2O4S/c1-15-10-11-17(12-16(15)2)30-19-13-23(3,4)14-20(31)21(19)24(22(30)32,25(26,27)28)29-35(33,34)18-8-6-5-7-9-18/h5-12,29H,13-14H2,1-4H3/t24-/m0/s1
InChIKeyCNCCBRSHGITCHR-DEOSSOPVSA-N
XLogP4.57
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.55
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(3,4-dimethylphenyl)-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]benzenesulfonamide?
The IUPAC name of N-[(3S)-1-(3,4-dimethylphenyl)-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]benzenesulfonamide (CID 2032445) is N-[(3S)-1-(3,4-dimethylphenyl)-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]benzenesulfonamide.
What is the SMILES notation for N-[(3S)-1-(3,4-dimethylphenyl)-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]benzenesulfonamide?
The canonical SMILES for N-[(3S)-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)c3ccccc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1C.
What is the InChIKey of N-[(3S)-1-(3,4-dimethylphenyl)-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]benzenesulfonamide?
The InChIKey is CNCCBRSHGITCHR-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H25F3N2O4S/c1-15-10-11-17(12-16(15)2)30-19-13-23(3,4)14-20(31)21(19)24(22(30)32,25(26,27)28)29-35(33,34)18-8-6-5-7-9-18/h5-12,29H,13-14H2,1-4H3/t24-/m0/s1.
What are the key properties of N-[(3S)-1-(3,4-dimethylphenyl)-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]benzenesulfonamide?
N-[(3S)-1-(3,4-dimethylphenyl)-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]benzenesulfonamide has a molecular weight of 506.55 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(3,4-dimethylphenyl)-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]benzenesulfonamide is sourced from PubChem (CID 2032445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).