2-[1-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]acetic acid

C18H17Cl2NO4S — CID 59483796

IUPAC2-[1-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]acetic acid
SMILESCc1ccc(Cl)c(S(=O)(=O)N2CCCc3ccc(CC(=O)O)cc32)c1Cl
InChIInChI=1S/C18H17Cl2NO4S/c1-11-4-7-14(19)18(17(11)20)26(24,25)21-8-2-3-13-6-5-12(9-15(13)21)10-16(22)23/h4-7,9H,2-3,8,10H2,1H3,(H,22,23)
InChIKeyAEMJWQJWHFLFPK-UHFFFAOYSA-N
MW414.31 g/mol
LogP4.07
Rot. Bonds4

About 2-[1-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]acetic acid

2-[1-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]acetic acid (PubChem CID 59483796) has the molecular formula C18H17Cl2NO4S and a molecular weight of 414.31 g/mol. Its IUPAC name is 2-[1-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]acetic acid
PubChem CID59483796
Molecular FormulaC18H17Cl2NO4S
Molecular Weight414.31 g/mol
Exact Mass413.03
IUPAC Name2-[1-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]acetic acid
SMILESCc1ccc(Cl)c(S(=O)(=O)N2CCCc3ccc(CC(=O)O)cc32)c1Cl
InChIInChI=1S/C18H17Cl2NO4S/c1-11-4-7-14(19)18(17(11)20)26(24,25)21-8-2-3-13-6-5-12(9-15(13)21)10-16(22)23/h4-7,9H,2-3,8,10H2,1H3,(H,22,23)
InChIKeyAEMJWQJWHFLFPK-UHFFFAOYSA-N
XLogP4.07
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.31
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[1-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]acetic acid with MolForge

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Related Compounds

methyl 2-[1-(2-chloro-6-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]acetate
CID 59483850
2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-6-yl]acetic acid
CID 59483826
1-(2-cyclobutyl-2,8-diazaspiro[4.5]decan-8-yl)-2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone
CID 46897095
1-(2-chloro-6-fluorophenyl)-2-[1-(2-chloro-4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone
CID 159768854
1-(2,6-difluorophenyl)-2-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone
CID 159962805
2-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)acetic acid
CID 20618502
2-[4-[[1-(3,5-dimethylphenyl)sulfonyl-2,3-dihydroindole-6-carbonyl]amino]phenyl]acetic acid
CID 24962709
6-ethyl-1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindole
CID 70866228
1-(2,6-dichlorophenyl)-2-[1-(4-fluorophenyl)sulfonyl-6-methyl-3,4-dihydro-2H-quinolin-7-yl]ethanone
CID 161114555
2-[1-[(1-ethylpyrazol-3-yl)methyl]-3,4-dihydro-2H-quinolin-7-yl]acetic acid
CID 166305840
2-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-1-(2-methylimidazo[1,2-a]pyridin-3-yl)ethanone
CID 158824360
[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-6-yl]methanamine
CID 70850537

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]acetic acid?
The IUPAC name of 2-[1-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]acetic acid (CID 59483796) is 2-[1-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]acetic acid.
What is the SMILES notation for 2-[1-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]acetic acid?
The canonical SMILES for 2-[1-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]acetic acid is Cc1ccc(Cl)c(S(=O)(=O)N2CCCc3ccc(CC(=O)O)cc32)c1Cl.
What is the InChIKey of 2-[1-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]acetic acid?
The InChIKey is AEMJWQJWHFLFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO4S/c1-11-4-7-14(19)18(17(11)20)26(24,25)21-8-2-3-13-6-5-12(9-15(13)21)10-16(22)23/h4-7,9H,2-3,8,10H2,1H3,(H,22,23).
What are the key properties of 2-[1-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]acetic acid?
2-[1-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]acetic acid has a molecular weight of 414.31 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]acetic acid is sourced from PubChem (CID 59483796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).