4-[2-(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide

C27H25BrN4O3S — CID 3405637

IUPAC4-[2-(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
SMILESCc1ccnc(NS(=O)(=O)c2ccc(-n3c(-c4ccc(Br)cc4)cc4c3CC(C)(C)CC4=O)cc2)n1
InChIInChI=1S/C27H25BrN4O3S/c1-17-12-13-29-26(30-17)31-36(34,35)21-10-8-20(9-11-21)32-23(18-4-6-19(28)7-5-18)14-22-24(32)15-27(2,3)16-25(22)33/h4-14H,15-16H2,1-3H3,(H,29,30,31)
InChIKeyXDRRQJSVZJVRGF-UHFFFAOYSA-N
MW565.49 g/mol
LogP5.96
Rot. Bonds5

About 4-[2-(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide

4-[2-(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide (PubChem CID 3405637) has the molecular formula C27H25BrN4O3S and a molecular weight of 565.49 g/mol. Its IUPAC name is 4-[2-(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
PubChem CID3405637
Molecular FormulaC27H25BrN4O3S
Molecular Weight565.49 g/mol
Exact Mass564.08
IUPAC Name4-[2-(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
SMILESCc1ccnc(NS(=O)(=O)c2ccc(-n3c(-c4ccc(Br)cc4)cc4c3CC(C)(C)CC4=O)cc2)n1
InChIInChI=1S/C27H25BrN4O3S/c1-17-12-13-29-26(30-17)31-36(34,35)21-10-8-20(9-11-21)32-23(18-4-6-19(28)7-5-18)14-22-24(32)15-27(2,3)16-25(22)33/h4-14H,15-16H2,1-3H3,(H,29,30,31)
InChIKeyXDRRQJSVZJVRGF-UHFFFAOYSA-N
XLogP5.96
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.49
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide?
The IUPAC name of 4-[2-(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide (CID 3405637) is 4-[2-(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[2-(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[2-(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide is Cc1ccnc(NS(=O)(=O)c2ccc(-n3c(-c4ccc(Br)cc4)cc4c3CC(C)(C)CC4=O)cc2)n1.
What is the InChIKey of 4-[2-(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide?
The InChIKey is XDRRQJSVZJVRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN4O3S/c1-17-12-13-29-26(30-17)31-36(34,35)21-10-8-20(9-11-21)32-23(18-4-6-19(28)7-5-18)14-22-24(32)15-27(2,3)16-25(22)33/h4-14H,15-16H2,1-3H3,(H,29,30,31).
What are the key properties of 4-[2-(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide?
4-[2-(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide has a molecular weight of 565.49 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 3405637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).