4-bromo-N-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]benzenesulfonamide

C18H17BrN2O3S — CID 4068078

IUPAC4-bromo-N-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]benzenesulfonamide
SMILESCc1ccc2cc(CCNS(=O)(=O)c3ccc(Br)cc3)c(=O)[nH]c2c1
InChIInChI=1S/C18H17BrN2O3S/c1-12-2-3-13-11-14(18(22)21-17(13)10-12)8-9-20-25(23,24)16-6-4-15(19)5-7-16/h2-7,10-11,20H,8-9H2,1H3,(H,21,22)
InChIKeyAYJYYVLTPSDURD-UHFFFAOYSA-N
MW421.32 g/mol
LogP3.12
Rot. Bonds5

About 4-bromo-N-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]benzenesulfonamide

4-bromo-N-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]benzenesulfonamide (PubChem CID 4068078) has the molecular formula C18H17BrN2O3S and a molecular weight of 421.32 g/mol. Its IUPAC name is 4-bromo-N-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]benzenesulfonamide
PubChem CID4068078
Molecular FormulaC18H17BrN2O3S
Molecular Weight421.32 g/mol
Exact Mass420.01
IUPAC Name4-bromo-N-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]benzenesulfonamide
SMILESCc1ccc2cc(CCNS(=O)(=O)c3ccc(Br)cc3)c(=O)[nH]c2c1
InChIInChI=1S/C18H17BrN2O3S/c1-12-2-3-13-11-14(18(22)21-17(13)10-12)8-9-20-25(23,24)16-6-4-15(19)5-7-16/h2-7,10-11,20H,8-9H2,1H3,(H,21,22)
InChIKeyAYJYYVLTPSDURD-UHFFFAOYSA-N
XLogP3.12
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 110324590
N-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-nitrobenzenesulfonamide
CID 110325883
3-acetyl-N-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]benzenesulfonamide
CID 110414998
N-[2-(6-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]-4-methylbenzenesulfonamide
CID 110326072
1-(2-chlorophenyl)-N-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]methanesulfonamide
CID 110325870
2-(2-methoxyethoxy)-N-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]ethanesulfonamide
CID 110609079
4-methoxy-N-[2-(2-oxo-1H-quinolin-3-yl)ethyl]benzenesulfonamide
CID 110325662
N-[2-(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3,4-dimethylbenzenesulfonamide
CID 110326425
N-[2-(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-4-ethylbenzenesulfonamide
CID 110326427
4-ethoxy-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 110324639
2,5-dimethyl-N-[2-(6-methyl-2-oxo-1H-quinolin-3-yl)ethyl]benzenesulfonamide
CID 110325922
3-methyl-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 110324619

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]benzenesulfonamide (CID 4068078) is 4-bromo-N-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]benzenesulfonamide is Cc1ccc2cc(CCNS(=O)(=O)c3ccc(Br)cc3)c(=O)[nH]c2c1.
What is the InChIKey of 4-bromo-N-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]benzenesulfonamide?
The InChIKey is AYJYYVLTPSDURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O3S/c1-12-2-3-13-11-14(18(22)21-17(13)10-12)8-9-20-25(23,24)16-6-4-15(19)5-7-16/h2-7,10-11,20H,8-9H2,1H3,(H,21,22).
What are the key properties of 4-bromo-N-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]benzenesulfonamide?
4-bromo-N-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]benzenesulfonamide has a molecular weight of 421.32 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 4068078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).