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

C26H27BrN2O4S — CID 100797676

IUPACN-benzyl-N-[2-[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-4-ethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N2c3ccc(Br)cc3C[C@@H]2C)Cc2ccccc2)cc1
InChIInChI=1S/C26H27BrN2O4S/c1-3-33-23-10-12-24(13-11-23)34(31,32)28(17-20-7-5-4-6-8-20)18-26(30)29-19(2)15-21-16-22(27)9-14-25(21)29/h4-14,16,19H,3,15,17-18H2,1-2H3/t19-/m0/s1
InChIKeyWEOVUISVEAXTEL-IBGZPJMESA-N
MW543.48 g/mol
LogP5.02
Rot. Bonds8

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

N-benzyl-N-[2-[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-4-ethoxybenzenesulfonamide (PubChem CID 100797676) has the molecular formula C26H27BrN2O4S and a molecular weight of 543.48 g/mol. Its IUPAC name is N-benzyl-N-[2-[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-4-ethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[2-[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-4-ethoxybenzenesulfonamide
PubChem CID100797676
Molecular FormulaC26H27BrN2O4S
Molecular Weight543.48 g/mol
Exact Mass542.09
IUPAC NameN-benzyl-N-[2-[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-4-ethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N2c3ccc(Br)cc3C[C@@H]2C)Cc2ccccc2)cc1
InChIInChI=1S/C26H27BrN2O4S/c1-3-33-23-10-12-24(13-11-23)34(31,32)28(17-20-7-5-4-6-8-20)18-26(30)29-19(2)15-21-16-22(27)9-14-25(21)29/h4-14,16,19H,3,15,17-18H2,1-2H3/t19-/m0/s1
InChIKeyWEOVUISVEAXTEL-IBGZPJMESA-N
XLogP5.02
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.48
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-4-ethoxy-N-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]benzenesulfonamide
CID 125049208
N-benzyl-N-[2-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-methoxy-3-methylbenzenesulfonamide
CID 133180012
N-[2-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-chloro-N-[(4-chlorophenyl)methyl]benzenesulfonamide
CID 133179804
N-[2-[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-N-ethylbenzenesulfonamide
CID 125049221
N-[2-[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-4-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 100789986
N-[2-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 133179670
4-ethoxy-N-ethyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]benzenesulfonamide
CID 133180016
N-[2-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-chloro-N-(2-phenylethyl)benzenesulfonamide
CID 133179694
N-benzyl-N-[2-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methoxy-5-methylbenzenesulfonamide
CID 133180007
N-[2-[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-4-chloro-N-[(3,4-dichlorophenyl)methyl]benzenesulfonamide
CID 100790490
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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-4-ethoxybenzenesulfonamide?
The IUPAC name of N-benzyl-N-[2-[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-4-ethoxybenzenesulfonamide (CID 100797676) is N-benzyl-N-[2-[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-4-ethoxybenzenesulfonamide.
What is the SMILES notation for N-benzyl-N-[2-[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-4-ethoxybenzenesulfonamide?
The canonical SMILES for N-benzyl-N-[2-[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-4-ethoxybenzenesulfonamide is CCOc1ccc(S(=O)(=O)N(CC(=O)N2c3ccc(Br)cc3C[C@@H]2C)Cc2ccccc2)cc1.
What is the InChIKey of N-benzyl-N-[2-[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-4-ethoxybenzenesulfonamide?
The InChIKey is WEOVUISVEAXTEL-IBGZPJMESA-N. The full InChI is InChI=1S/C26H27BrN2O4S/c1-3-33-23-10-12-24(13-11-23)34(31,32)28(17-20-7-5-4-6-8-20)18-26(30)29-19(2)15-21-16-22(27)9-14-25(21)29/h4-14,16,19H,3,15,17-18H2,1-2H3/t19-/m0/s1.
What are the key properties of N-benzyl-N-[2-[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-4-ethoxybenzenesulfonamide?
N-benzyl-N-[2-[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-4-ethoxybenzenesulfonamide has a molecular weight of 543.48 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-4-ethoxybenzenesulfonamide is sourced from PubChem (CID 100797676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).