3-[3-bromo-4-(quinolin-2-ylmethoxy)phenyl]-2-oxopropane-1-sulfonamide

C19H17BrN2O4S — CID 19087778

IUPAC3-[3-bromo-4-(quinolin-2-ylmethoxy)phenyl]-2-oxopropane-1-sulfonamide
SMILESNS(=O)(=O)CC(=O)Cc1ccc(OCc2ccc3ccccc3n2)c(Br)c1
InChIInChI=1S/C19H17BrN2O4S/c20-17-10-13(9-16(23)12-27(21,24)25)5-8-19(17)26-11-15-7-6-14-3-1-2-4-18(14)22-15/h1-8,10H,9,11-12H2,(H2,21,24,25)
InChIKeyKOJJIMRDALWJGR-UHFFFAOYSA-N
MW449.33 g/mol
LogP2.98
Rot. Bonds7

About 3-[3-bromo-4-(quinolin-2-ylmethoxy)phenyl]-2-oxopropane-1-sulfonamide

3-[3-bromo-4-(quinolin-2-ylmethoxy)phenyl]-2-oxopropane-1-sulfonamide (PubChem CID 19087778) has the molecular formula C19H17BrN2O4S and a molecular weight of 449.33 g/mol. Its IUPAC name is 3-[3-bromo-4-(quinolin-2-ylmethoxy)phenyl]-2-oxopropane-1-sulfonamide.

Molecular Properties

Compound Name3-[3-bromo-4-(quinolin-2-ylmethoxy)phenyl]-2-oxopropane-1-sulfonamide
PubChem CID19087778
Molecular FormulaC19H17BrN2O4S
Molecular Weight449.33 g/mol
Exact Mass448.01
IUPAC Name3-[3-bromo-4-(quinolin-2-ylmethoxy)phenyl]-2-oxopropane-1-sulfonamide
SMILESNS(=O)(=O)CC(=O)Cc1ccc(OCc2ccc3ccccc3n2)c(Br)c1
InChIInChI=1S/C19H17BrN2O4S/c20-17-10-13(9-16(23)12-27(21,24)25)5-8-19(17)26-11-15-7-6-14-3-1-2-4-18(14)22-15/h1-8,10H,9,11-12H2,(H2,21,24,25)
InChIKeyKOJJIMRDALWJGR-UHFFFAOYSA-N
XLogP2.98
TPSA99.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.33
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-oxo-3-[4-(quinolin-2-ylmethoxy)-3-(trifluoromethyl)phenyl]propane-1-sulfonamide
CID 57171744
[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]methanamine
CID 61389098
methyl 2-[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]acetate
CID 19087804
2-[(2-bromo-4-methoxyphenoxy)methyl]quinoline
CID 104707445
methyl 2-[3-propyl-4-(quinolin-2-ylmethoxy)phenyl]acetate
CID 19087783
1,5-bis[4-(quinolin-2-ylmethoxy)phenyl]pentan-3-one
CID 10792807
ethyl 2-[4-(quinolin-2-ylmethoxy)-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 19087777
4-methoxy-3-(quinolin-2-ylmethoxy)benzoic acid
CID 5074844
2-(quinolin-2-ylmethoxy)benzoate
CID 6919840
2-[[4-(chloromethyl)-2-fluorophenoxy]methyl]quinoline
CID 107691442
quinolin-2-ylmethanesulfonamide
CID 43164320
[4-(quinolin-2-ylmethoxy)phenyl]methanamine
CID 28773235

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-4-(quinolin-2-ylmethoxy)phenyl]-2-oxopropane-1-sulfonamide?
The IUPAC name of 3-[3-bromo-4-(quinolin-2-ylmethoxy)phenyl]-2-oxopropane-1-sulfonamide (CID 19087778) is 3-[3-bromo-4-(quinolin-2-ylmethoxy)phenyl]-2-oxopropane-1-sulfonamide.
What is the SMILES notation for 3-[3-bromo-4-(quinolin-2-ylmethoxy)phenyl]-2-oxopropane-1-sulfonamide?
The canonical SMILES for 3-[3-bromo-4-(quinolin-2-ylmethoxy)phenyl]-2-oxopropane-1-sulfonamide is NS(=O)(=O)CC(=O)Cc1ccc(OCc2ccc3ccccc3n2)c(Br)c1.
What is the InChIKey of 3-[3-bromo-4-(quinolin-2-ylmethoxy)phenyl]-2-oxopropane-1-sulfonamide?
The InChIKey is KOJJIMRDALWJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O4S/c20-17-10-13(9-16(23)12-27(21,24)25)5-8-19(17)26-11-15-7-6-14-3-1-2-4-18(14)22-15/h1-8,10H,9,11-12H2,(H2,21,24,25).
What are the key properties of 3-[3-bromo-4-(quinolin-2-ylmethoxy)phenyl]-2-oxopropane-1-sulfonamide?
3-[3-bromo-4-(quinolin-2-ylmethoxy)phenyl]-2-oxopropane-1-sulfonamide has a molecular weight of 449.33 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-4-(quinolin-2-ylmethoxy)phenyl]-2-oxopropane-1-sulfonamide is sourced from PubChem (CID 19087778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).