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

C26H27BrN2O4S — CID 100797305

IUPACN-benzyl-N-[2-(5-bromo-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-ethoxy-3-methylbenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N2CCc3cc(Br)ccc32)Cc2ccccc2)cc1C
InChIInChI=1S/C26H27BrN2O4S/c1-3-33-25-12-10-23(15-19(25)2)34(31,32)28(17-20-7-5-4-6-8-20)18-26(30)29-14-13-21-16-22(27)9-11-24(21)29/h4-12,15-16H,3,13-14,17-18H2,1-2H3
InChIKeyAKLIPPZRDILFKX-UHFFFAOYSA-N
MW543.48 g/mol
LogP4.94
Rot. Bonds8

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

N-benzyl-N-[2-(5-bromo-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-ethoxy-3-methylbenzenesulfonamide (PubChem CID 100797305) has the molecular formula C26H27BrN2O4S and a molecular weight of 543.48 g/mol. Its IUPAC name is N-benzyl-N-[2-(5-bromo-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-ethoxy-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[2-(5-bromo-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-ethoxy-3-methylbenzenesulfonamide
PubChem CID100797305
Molecular FormulaC26H27BrN2O4S
Molecular Weight543.48 g/mol
Exact Mass542.09
IUPAC NameN-benzyl-N-[2-(5-bromo-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-ethoxy-3-methylbenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N2CCc3cc(Br)ccc32)Cc2ccccc2)cc1C
InChIInChI=1S/C26H27BrN2O4S/c1-3-33-25-12-10-23(15-19(25)2)34(31,32)28(17-20-7-5-4-6-8-20)18-26(30)29-14-13-21-16-22(27)9-11-24(21)29/h4-12,15-16H,3,13-14,17-18H2,1-2H3
InChIKeyAKLIPPZRDILFKX-UHFFFAOYSA-N
XLogP4.94
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.48
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[2-(5-bromo-2,3-dihydroindol-1-yl)-2-oxoethyl]-N-[(4-chlorophenyl)methyl]benzenesulfonamide
CID 100794106
N-benzyl-N-[2-(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-methoxy-3-methylbenzenesulfonamide
CID 133180012
N-benzyl-N-[2-(5-bromo-2,3-dihydroindol-1-yl)-2-oxoethyl]-2,5-dichlorobenzenesulfonamide
CID 100791664
2-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[1-(3-bromophenyl)ethyl]acetamide
CID 43872604
2-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-(2,2-dimethylpropyl)acetamide
CID 100799193
N-benzyl-N-[2-[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-4-ethoxybenzenesulfonamide
CID 100797676
1-[2-(4-bromophenyl)acetyl]-N,N-diethyl-2,3-dihydroindole-5-sulfonamide
CID 26765097
N-[2-(5-bromo-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-chloro-N-[(2,4-dichlorophenyl)methyl]benzenesulfonamide
CID 100793411
2-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 30401552
N-benzyl-4-methoxy-3-methyl-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 2224050
2-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 43872602
2-[benzyl-(4-ethoxy-3-methylphenyl)sulfonylamino]-N-(naphthalen-1-ylmethyl)acetamide
CID 100797309

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-(5-bromo-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-ethoxy-3-methylbenzenesulfonamide?
The IUPAC name of N-benzyl-N-[2-(5-bromo-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-ethoxy-3-methylbenzenesulfonamide (CID 100797305) is N-benzyl-N-[2-(5-bromo-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-ethoxy-3-methylbenzenesulfonamide.
What is the SMILES notation for N-benzyl-N-[2-(5-bromo-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-ethoxy-3-methylbenzenesulfonamide?
The canonical SMILES for N-benzyl-N-[2-(5-bromo-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-ethoxy-3-methylbenzenesulfonamide is CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCc3cc(Br)ccc32)Cc2ccccc2)cc1C.
What is the InChIKey of N-benzyl-N-[2-(5-bromo-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-ethoxy-3-methylbenzenesulfonamide?
The InChIKey is AKLIPPZRDILFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN2O4S/c1-3-33-25-12-10-23(15-19(25)2)34(31,32)28(17-20-7-5-4-6-8-20)18-26(30)29-14-13-21-16-22(27)9-11-24(21)29/h4-12,15-16H,3,13-14,17-18H2,1-2H3.
What are the key properties of N-benzyl-N-[2-(5-bromo-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-ethoxy-3-methylbenzenesulfonamide?
N-benzyl-N-[2-(5-bromo-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-ethoxy-3-methylbenzenesulfonamide has a molecular weight of 543.48 g/mol, XLogP of 4.94, 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-(5-bromo-2,3-dihydroindol-1-yl)-2-oxoethyl]-4-ethoxy-3-methylbenzenesulfonamide is sourced from PubChem (CID 100797305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).