4-bromo-N-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-N-[(4-methylphenyl)methyl]benzenesulfonamide

C25H25BrN2O3S — CID 133179910

IUPAC4-bromo-N-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-N-[(4-methylphenyl)methyl]benzenesulfonamide
SMILESCc1ccc(CN(CC(=O)N2c3ccccc3CC2C)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C25H25BrN2O3S/c1-18-7-9-20(10-8-18)16-27(32(30,31)23-13-11-22(26)12-14-23)17-25(29)28-19(2)15-21-5-3-4-6-24(21)28/h3-14,19H,15-17H2,1-2H3
InChIKeyZKZXQEJFZCOHQK-UHFFFAOYSA-N
MW513.46 g/mol
LogP4.93
Rot. Bonds6

About 4-bromo-N-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-N-[(4-methylphenyl)methyl]benzenesulfonamide

4-bromo-N-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-N-[(4-methylphenyl)methyl]benzenesulfonamide (PubChem CID 133179910) has the molecular formula C25H25BrN2O3S and a molecular weight of 513.46 g/mol. Its IUPAC name is 4-bromo-N-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-N-[(4-methylphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-N-[(4-methylphenyl)methyl]benzenesulfonamide
PubChem CID133179910
Molecular FormulaC25H25BrN2O3S
Molecular Weight513.46 g/mol
Exact Mass512.08
IUPAC Name4-bromo-N-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-N-[(4-methylphenyl)methyl]benzenesulfonamide
SMILESCc1ccc(CN(CC(=O)N2c3ccccc3CC2C)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C25H25BrN2O3S/c1-18-7-9-20(10-8-18)16-27(32(30,31)23-13-11-22(26)12-14-23)17-25(29)28-19(2)15-21-5-3-4-6-24(21)28/h3-14,19H,15-17H2,1-2H3
InChIKeyZKZXQEJFZCOHQK-UHFFFAOYSA-N
XLogP4.93
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.46
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-N-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 125063411
N-benzyl-4-methyl-N-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]benzenesulfonamide
CID 2545359
4-bromo-N-[(4-chlorophenyl)methyl]-N-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]benzenesulfonamide
CID 100794102
4-chloro-N-[(4-chlorophenyl)methyl]-N-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]benzenesulfonamide
CID 133179803
4-bromo-N-[(2-chlorophenyl)methyl]-N-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]benzenesulfonamide
CID 100794643
N-[(4-fluorophenyl)methyl]-N-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]benzenesulfonamide
CID 100793142
N-[2-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-chloro-N-[(4-chlorophenyl)methyl]benzenesulfonamide
CID 133179804
N-benzyl-4-ethoxy-N-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]benzenesulfonamide
CID 125049208
N-[2-[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-4-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 100789986
N-[(2,4-dichlorophenyl)methyl]-4-methyl-N-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]benzenesulfonamide
CID 100793311
N-[2-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 133179670
N-benzyl-2,4,6-trimethyl-N-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]benzenesulfonamide
CID 125062751

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-N-[(4-methylphenyl)methyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-N-[(4-methylphenyl)methyl]benzenesulfonamide (CID 133179910) is 4-bromo-N-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-N-[(4-methylphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-N-[(4-methylphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-N-[(4-methylphenyl)methyl]benzenesulfonamide is Cc1ccc(CN(CC(=O)N2c3ccccc3CC2C)S(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-bromo-N-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-N-[(4-methylphenyl)methyl]benzenesulfonamide?
The InChIKey is ZKZXQEJFZCOHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN2O3S/c1-18-7-9-20(10-8-18)16-27(32(30,31)23-13-11-22(26)12-14-23)17-25(29)28-19(2)15-21-5-3-4-6-24(21)28/h3-14,19H,15-17H2,1-2H3.
What are the key properties of 4-bromo-N-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-N-[(4-methylphenyl)methyl]benzenesulfonamide?
4-bromo-N-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-N-[(4-methylphenyl)methyl]benzenesulfonamide has a molecular weight of 513.46 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-N-[(4-methylphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 133179910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).