(4-bromophenyl)methyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate

C23H20BrNO4S — CID 4037193

IUPAC(4-bromophenyl)methyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
SMILESO=C(OCc1ccc(Br)cc1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
InChIInChI=1S/C23H20BrNO4S/c24-20-11-7-17(8-12-20)16-29-23(26)19-9-13-21(14-10-19)30(27,28)25-15-3-5-18-4-1-2-6-22(18)25/h1-2,4,6-14H,3,5,15-16H2
InChIKeyUPFGCKYUXWWTGW-UHFFFAOYSA-N
MW486.39 g/mol
LogP4.95
Rot. Bonds5

About (4-bromophenyl)methyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate

(4-bromophenyl)methyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate (PubChem CID 4037193) has the molecular formula C23H20BrNO4S and a molecular weight of 486.39 g/mol. Its IUPAC name is (4-bromophenyl)methyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
PubChem CID4037193
Molecular FormulaC23H20BrNO4S
Molecular Weight486.39 g/mol
Exact Mass485.03
IUPAC Name(4-bromophenyl)methyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
SMILESO=C(OCc1ccc(Br)cc1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
InChIInChI=1S/C23H20BrNO4S/c24-20-11-7-17(8-12-20)16-29-23(26)19-9-13-21(14-10-19)30(27,28)25-15-3-5-18-4-1-2-6-22(18)25/h1-2,4,6-14H,3,5,15-16H2
InChIKeyUPFGCKYUXWWTGW-UHFFFAOYSA-N
XLogP4.95
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.39
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-chlorophenyl)methyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 16531667
ethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 7938499
cyanomethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 3487465
(3-nitrophenyl)methyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 3450676
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2122325
[2-(cyclohexylamino)-2-oxoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 16531679
[(1R)-2-oxocyclohexyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2404125
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 3331319
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 16531649
1-phenylethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 16531627
ethyl 4-[[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]carbamothioylamino]benzoate
CID 25237394
1-(4-bromophenyl)sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 52582833

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
The IUPAC name of (4-bromophenyl)methyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate (CID 4037193) is (4-bromophenyl)methyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate.
What is the SMILES notation for (4-bromophenyl)methyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
The canonical SMILES for (4-bromophenyl)methyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate is O=C(OCc1ccc(Br)cc1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1.
What is the InChIKey of (4-bromophenyl)methyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
The InChIKey is UPFGCKYUXWWTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrNO4S/c24-20-11-7-17(8-12-20)16-29-23(26)19-9-13-21(14-10-19)30(27,28)25-15-3-5-18-4-1-2-6-22(18)25/h1-2,4,6-14H,3,5,15-16H2.
What are the key properties of (4-bromophenyl)methyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
(4-bromophenyl)methyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate has a molecular weight of 486.39 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate is sourced from PubChem (CID 4037193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).