1-(4-bromophenyl)sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid

C16H14BrNO4S — CID 52582833

IUPAC1-(4-bromophenyl)sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H14BrNO4S/c17-13-4-6-14(7-5-13)23(21,22)18-9-1-2-11-10-12(16(19)20)3-8-15(11)18/h3-8,10H,1-2,9H2,(H,19,20)
InChIKeyBBIAKLMPLSAOTF-UHFFFAOYSA-N
MW396.26 g/mol
LogP3.29
Rot. Bonds3

About 1-(4-bromophenyl)sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid

1-(4-bromophenyl)sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid (PubChem CID 52582833) has the molecular formula C16H14BrNO4S and a molecular weight of 396.26 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
PubChem CID52582833
Molecular FormulaC16H14BrNO4S
Molecular Weight396.26 g/mol
Exact Mass394.98
IUPAC Name1-(4-bromophenyl)sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H14BrNO4S/c17-13-4-6-14(7-5-13)23(21,22)18-9-1-2-11-10-12(16(19)20)3-8-15(11)18/h3-8,10H,1-2,9H2,(H,19,20)
InChIKeyBBIAKLMPLSAOTF-UHFFFAOYSA-N
XLogP3.29
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.26
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-thiophen-3-ylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 146124471
1-(4-bromophenyl)sulfonyl-N-phenyl-2,3-dihydroindole-5-carboxamide
CID 46262940
4-[(5-acetyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid
CID 110737435
4-[(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzamide
CID 18125908
(4-bromophenyl)methyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 4037193
1-(3-chloro-4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylic acid
CID 78873415
1-(3-bromothiophen-2-yl)sulfonyl-2,3-dihydroindole-5-carboxylic acid
CID 61062442
1-[4-(3-carboxypropoxy)-3-methylphenyl]sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 56556573
3-[(6-ethoxycarbonyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoic acid
CID 71853034
1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-amine
CID 16642538
1-(1H-pyrazol-4-ylsulfonyl)-2,3-dihydroindole-5-carboxylic acid
CID 60916629
4-bromo-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzamide
CID 7657966

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid?
The IUPAC name of 1-(4-bromophenyl)sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid (CID 52582833) is 1-(4-bromophenyl)sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid.
What is the SMILES notation for 1-(4-bromophenyl)sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid?
The canonical SMILES for 1-(4-bromophenyl)sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid is O=C(O)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid?
The InChIKey is BBIAKLMPLSAOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO4S/c17-13-4-6-14(7-5-13)23(21,22)18-9-1-2-11-10-12(16(19)20)3-8-15(11)18/h3-8,10H,1-2,9H2,(H,19,20).
What are the key properties of 1-(4-bromophenyl)sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid?
1-(4-bromophenyl)sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid has a molecular weight of 396.26 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid is sourced from PubChem (CID 52582833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).