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

C26H27BrN2O4S — CID 133180012

IUPACN-benzyl-N-[2-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-methoxy-3-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N2c3ccc(Br)cc3CC2C)Cc2ccccc2)cc1C
InChIInChI=1S/C26H27BrN2O4S/c1-18-13-23(10-12-25(18)33-3)34(31,32)28(16-20-7-5-4-6-8-20)17-26(30)29-19(2)14-21-15-22(27)9-11-24(21)29/h4-13,15,19H,14,16-17H2,1-3H3
InChIKeyUCSDBQXFAXVHJM-UHFFFAOYSA-N
MW543.48 g/mol
LogP4.93
Rot. Bonds7

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

N-benzyl-N-[2-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-methoxy-3-methylbenzenesulfonamide (PubChem CID 133180012) has the molecular formula C26H27BrN2O4S and a molecular weight of 543.48 g/mol. Its IUPAC name is N-benzyl-N-[2-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-methoxy-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[2-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-methoxy-3-methylbenzenesulfonamide
PubChem CID133180012
Molecular FormulaC26H27BrN2O4S
Molecular Weight543.48 g/mol
Exact Mass542.09
IUPAC NameN-benzyl-N-[2-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-methoxy-3-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N2c3ccc(Br)cc3CC2C)Cc2ccccc2)cc1C
InChIInChI=1S/C26H27BrN2O4S/c1-18-13-23(10-12-25(18)33-3)34(31,32)28(16-20-7-5-4-6-8-20)17-26(30)29-19(2)14-21-15-22(27)9-11-24(21)29/h4-13,15,19H,14,16-17H2,1-3H3
InChIKeyUCSDBQXFAXVHJM-UHFFFAOYSA-N
XLogP4.93
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.48
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-[2-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methoxy-5-methylbenzenesulfonamide
CID 133180007
N-benzyl-N-[2-[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-4-ethoxybenzenesulfonamide
CID 100797676
N-[2-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-chloro-N-[(4-chlorophenyl)methyl]benzenesulfonamide
CID 133179804
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
N-[2-[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-N-ethylbenzenesulfonamide
CID 125049221
N-[2-[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-4-chloro-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 125063204
4-methoxy-3-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-N-phenylbenzenesulfonamide
CID 43900251
N-benzyl-4-methoxy-3-methyl-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 2224050
4-bromo-N-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 133179910
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-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-ethoxy-3-methylbenzenesulfonamide
CID 100797305

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-methoxy-3-methylbenzenesulfonamide?
The IUPAC name of N-benzyl-N-[2-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-methoxy-3-methylbenzenesulfonamide (CID 133180012) is N-benzyl-N-[2-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-methoxy-3-methylbenzenesulfonamide.
What is the SMILES notation for N-benzyl-N-[2-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-methoxy-3-methylbenzenesulfonamide?
The canonical SMILES for N-benzyl-N-[2-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-methoxy-3-methylbenzenesulfonamide is COc1ccc(S(=O)(=O)N(CC(=O)N2c3ccc(Br)cc3CC2C)Cc2ccccc2)cc1C.
What is the InChIKey of N-benzyl-N-[2-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-methoxy-3-methylbenzenesulfonamide?
The InChIKey is UCSDBQXFAXVHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN2O4S/c1-18-13-23(10-12-25(18)33-3)34(31,32)28(16-20-7-5-4-6-8-20)17-26(30)29-19(2)14-21-15-22(27)9-11-24(21)29/h4-13,15,19H,14,16-17H2,1-3H3.
What are the key properties of N-benzyl-N-[2-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-methoxy-3-methylbenzenesulfonamide?
N-benzyl-N-[2-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-methoxy-3-methylbenzenesulfonamide has a molecular weight of 543.48 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-methoxy-3-methylbenzenesulfonamide is sourced from PubChem (CID 133180012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).