N-[2-[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-4-methyl-N-(2-phenylethyl)benzenesulfonamide

C26H27BrN2O3S — CID 100789986

IUPACN-[2-[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-4-methyl-N-(2-phenylethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2c3ccc(Br)cc3C[C@@H]2C)cc1
InChIInChI=1S/C26H27BrN2O3S/c1-19-8-11-24(12-9-19)33(31,32)28(15-14-21-6-4-3-5-7-21)18-26(30)29-20(2)16-22-17-23(27)10-13-25(22)29/h3-13,17,20H,14-16,18H2,1-2H3/t20-/m0/s1
InChIKeyAMHFXNZVTSBAKQ-FQEVSTJZSA-N
MW527.48 g/mol
LogP4.97
Rot. Bonds7

About N-[2-[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-4-methyl-N-(2-phenylethyl)benzenesulfonamide

N-[2-[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-4-methyl-N-(2-phenylethyl)benzenesulfonamide (PubChem CID 100789986) has the molecular formula C26H27BrN2O3S and a molecular weight of 527.48 g/mol. Its IUPAC name is N-[2-[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-4-methyl-N-(2-phenylethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-4-methyl-N-(2-phenylethyl)benzenesulfonamide
PubChem CID100789986
Molecular FormulaC26H27BrN2O3S
Molecular Weight527.48 g/mol
Exact Mass526.09
IUPAC NameN-[2-[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-4-methyl-N-(2-phenylethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2c3ccc(Br)cc3C[C@@H]2C)cc1
InChIInChI=1S/C26H27BrN2O3S/c1-19-8-11-24(12-9-19)33(31,32)28(15-14-21-6-4-3-5-7-21)18-26(30)29-20(2)16-22-17-23(27)10-13-25(22)29/h3-13,17,20H,14-16,18H2,1-2H3/t20-/m0/s1
InChIKeyAMHFXNZVTSBAKQ-FQEVSTJZSA-N
XLogP4.97
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.48
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 133179670
N-[2-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-chloro-N-(2-phenylethyl)benzenesulfonamide
CID 133179694
N-[2-[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-N-ethylbenzenesulfonamide
CID 125049221
N-benzyl-N-[2-[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-4-ethoxybenzenesulfonamide
CID 100797676
4-bromo-N-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 133179910
N-benzyl-4-methyl-N-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]benzenesulfonamide
CID 2545359
N-benzyl-N-[2-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-methoxy-3-methylbenzenesulfonamide
CID 133180012
2,5-dimethyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-N-(2-phenylethyl)benzenesulfonamide
CID 133255066
N-[2-[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-N-[(2-chloro-6-fluorophenyl)methyl]-4-methylbenzenesulfonamide
CID 125061901
N-[2-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-chloro-N-[(4-chlorophenyl)methyl]benzenesulfonamide
CID 133179804
4-[3-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-3-oxopropyl]-N,N-diethylbenzenesulfonamide
CID 133239352
N-[2-[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-4-chloro-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 125063204

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-4-methyl-N-(2-phenylethyl)benzenesulfonamide?
The IUPAC name of N-[2-[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-4-methyl-N-(2-phenylethyl)benzenesulfonamide (CID 100789986) is N-[2-[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-4-methyl-N-(2-phenylethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-4-methyl-N-(2-phenylethyl)benzenesulfonamide?
The canonical SMILES for N-[2-[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-4-methyl-N-(2-phenylethyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2c3ccc(Br)cc3C[C@@H]2C)cc1.
What is the InChIKey of N-[2-[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-4-methyl-N-(2-phenylethyl)benzenesulfonamide?
The InChIKey is AMHFXNZVTSBAKQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H27BrN2O3S/c1-19-8-11-24(12-9-19)33(31,32)28(15-14-21-6-4-3-5-7-21)18-26(30)29-20(2)16-22-17-23(27)10-13-25(22)29/h3-13,17,20H,14-16,18H2,1-2H3/t20-/m0/s1.
What are the key properties of N-[2-[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-4-methyl-N-(2-phenylethyl)benzenesulfonamide?
N-[2-[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-4-methyl-N-(2-phenylethyl)benzenesulfonamide has a molecular weight of 527.48 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-4-methyl-N-(2-phenylethyl)benzenesulfonamide is sourced from PubChem (CID 100789986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).