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

C23H19Cl2F3N2O4S — CID 5106181

IUPAC4-chloro-N-[1-(3-chlorophenyl)-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]benzenesulfonamide
SMILESCC1(C)CC(=O)C2=C(C1)N(c1cccc(Cl)c1)C(=O)C2(NS(=O)(=O)c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C23H19Cl2F3N2O4S/c1-21(2)11-17-19(18(31)12-21)22(23(26,27)28,20(32)30(17)15-5-3-4-14(25)10-15)29-35(33,34)16-8-6-13(24)7-9-16/h3-10,29H,11-12H2,1-2H3
InChIKeyIUSQDAFQKHEMFX-UHFFFAOYSA-N
MW547.38 g/mol
LogP5.26
Rot. Bonds4

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

4-chloro-N-[1-(3-chlorophenyl)-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]benzenesulfonamide (PubChem CID 5106181) has the molecular formula C23H19Cl2F3N2O4S and a molecular weight of 547.38 g/mol. Its IUPAC name is 4-chloro-N-[1-(3-chlorophenyl)-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[1-(3-chlorophenyl)-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]benzenesulfonamide
PubChem CID5106181
Molecular FormulaC23H19Cl2F3N2O4S
Molecular Weight547.38 g/mol
Exact Mass546.04
IUPAC Name4-chloro-N-[1-(3-chlorophenyl)-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]benzenesulfonamide
SMILESCC1(C)CC(=O)C2=C(C1)N(c1cccc(Cl)c1)C(=O)C2(NS(=O)(=O)c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C23H19Cl2F3N2O4S/c1-21(2)11-17-19(18(31)12-21)22(23(26,27)28,20(32)30(17)15-5-3-4-14(25)10-15)29-35(33,34)16-8-6-13(24)7-9-16/h3-10,29H,11-12H2,1-2H3
InChIKeyIUSQDAFQKHEMFX-UHFFFAOYSA-N
XLogP5.26
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.38
LogP ≤ 55.26
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-chlorophenyl)-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[1-(3-chlorophenyl)-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]benzenesulfonamide (CID 5106181) is 4-chloro-N-[1-(3-chlorophenyl)-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-chlorophenyl)-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[1-(3-chlorophenyl)-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]benzenesulfonamide is CC1(C)CC(=O)C2=C(C1)N(c1cccc(Cl)c1)C(=O)C2(NS(=O)(=O)c1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of 4-chloro-N-[1-(3-chlorophenyl)-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]benzenesulfonamide?
The InChIKey is IUSQDAFQKHEMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2F3N2O4S/c1-21(2)11-17-19(18(31)12-21)22(23(26,27)28,20(32)30(17)15-5-3-4-14(25)10-15)29-35(33,34)16-8-6-13(24)7-9-16/h3-10,29H,11-12H2,1-2H3.
What are the key properties of 4-chloro-N-[1-(3-chlorophenyl)-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]benzenesulfonamide?
4-chloro-N-[1-(3-chlorophenyl)-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]benzenesulfonamide has a molecular weight of 547.38 g/mol, XLogP of 5.26, 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-chlorophenyl)-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]benzenesulfonamide is sourced from PubChem (CID 5106181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).