1-(5-chloro-2-methoxyphenyl)sulfonyl-7-(phenylcarbamoyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid

C24H21ClN2O6S — CID 118738221

IUPAC1-(5-chloro-2-methoxyphenyl)sulfonyl-7-(phenylcarbamoyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CC(C(=O)O)Cc2ccc(C(=O)Nc3ccccc3)cc21
InChIInChI=1S/C24H21ClN2O6S/c1-33-21-10-9-18(25)13-22(21)34(31,32)27-14-17(24(29)30)11-15-7-8-16(12-20(15)27)23(28)26-19-5-3-2-4-6-19/h2-10,12-13,17H,11,14H2,1H3,(H,26,28)(H,29,30)
InChIKeyRJUPEMVWYXHOMS-UHFFFAOYSA-N
MW500.96 g/mol
LogP4.05
Rot. Bonds6

About 1-(5-chloro-2-methoxyphenyl)sulfonyl-7-(phenylcarbamoyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid

1-(5-chloro-2-methoxyphenyl)sulfonyl-7-(phenylcarbamoyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid (PubChem CID 118738221) has the molecular formula C24H21ClN2O6S and a molecular weight of 500.96 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)sulfonyl-7-(phenylcarbamoyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)sulfonyl-7-(phenylcarbamoyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
PubChem CID118738221
Molecular FormulaC24H21ClN2O6S
Molecular Weight500.96 g/mol
Exact Mass500.08
IUPAC Name1-(5-chloro-2-methoxyphenyl)sulfonyl-7-(phenylcarbamoyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CC(C(=O)O)Cc2ccc(C(=O)Nc3ccccc3)cc21
InChIInChI=1S/C24H21ClN2O6S/c1-33-21-10-9-18(25)13-22(21)34(31,32)27-14-17(24(29)30)11-15-7-8-16(12-20(15)27)23(28)26-19-5-3-2-4-6-19/h2-10,12-13,17H,11,14H2,1H3,(H,26,28)(H,29,30)
InChIKeyRJUPEMVWYXHOMS-UHFFFAOYSA-N
XLogP4.05
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.96
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[({1-[(5-Chloro-2-Methoxyphenyl)sulfonyl]-4-Methyl-2,3-Dihydro-1h-Indol-6-Yl}carbonyl)amino]benzoic Acid
CID 16050815
2-Chloro-4-[({1-[(5-Chloro-2-Methoxyphenyl)sulfonyl]-4-Methyl-2,3-Dihydro-1h-Indol-6-Yl}carbonyl)amino]benzoic Acid
CID 16050909
4-{[1-(5-Chloro-2-methoxy-benzenesulfonyl)-2,3-dihydro-1H-indole-6-carbonyl]-amino}-benzoic acid
CID 15984085
2-[4-[[1-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dihydro-2H-quinoline-7-carbonyl]amino]phenyl]acetic acid
CID 24825719
5-chloro-2-methoxy-N-(6-oxo-5H-phenanthridin-2-yl)benzenesulfonamide
CID 155533716
Methyl 4-[({4-[(5-chloro-2-methoxyphenyl)sulfonyl]piperazin-1-yl}acetyl)amino]benzoate
CID 3241572
2-Fluoro-4-{[1-(2-methoxy-5-methyl-benzenesulfonyl)-1,2,3,4-tetrahydro-quinoline-7-carbonyl]-amino}benzoic acid
CID 16050619
4-{[1-(5-Chloro-2-methoxy-benzenesulfonyl)-1,2,3,4-tetrahydro-quinoline-7-carbonyl]-amino}-2-fluoro-benzoic acid
CID 16050715
4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline-7-carbonyl]amino]benzoic acid
CID 16050810
4-[[1-(5-Chloro-2-methoxyphenyl)sulfonyl-4-methyl-2,3-dihydroindole-6-carbonyl]amino]-2-fluorobenzoic acid
CID 16050908
4-[[1-(5-Chloro-2-methoxyphenyl)sulfonyl-3-methyl-2,3-dihydroindole-6-carbonyl]amino]-2-fluorobenzoic acid
CID 16050910
4-[[1-(5-Chloro-2-methoxyphenyl)sulfonyl-3-methyl-2,3-dihydroindole-6-carbonyl]amino]benzoic acid
CID 16050911

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)sulfonyl-7-(phenylcarbamoyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)sulfonyl-7-(phenylcarbamoyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid (CID 118738221) is 1-(5-chloro-2-methoxyphenyl)sulfonyl-7-(phenylcarbamoyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)sulfonyl-7-(phenylcarbamoyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)sulfonyl-7-(phenylcarbamoyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid is COc1ccc(Cl)cc1S(=O)(=O)N1CC(C(=O)O)Cc2ccc(C(=O)Nc3ccccc3)cc21.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)sulfonyl-7-(phenylcarbamoyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid?
The InChIKey is RJUPEMVWYXHOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O6S/c1-33-21-10-9-18(25)13-22(21)34(31,32)27-14-17(24(29)30)11-15-7-8-16(12-20(15)27)23(28)26-19-5-3-2-4-6-19/h2-10,12-13,17H,11,14H2,1H3,(H,26,28)(H,29,30).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)sulfonyl-7-(phenylcarbamoyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid?
1-(5-chloro-2-methoxyphenyl)sulfonyl-7-(phenylcarbamoyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid has a molecular weight of 500.96 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)sulfonyl-7-(phenylcarbamoyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid is sourced from PubChem (CID 118738221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).