2-[4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]carbamoyl]phenyl]acetic acid

C25H23ClN2O6S — CID 24961622

IUPAC2-[4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]carbamoyl]phenyl]acetic acid
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCCc2ccc(NC(=O)c3ccc(CC(=O)O)cc3)cc21
InChIInChI=1S/C25H23ClN2O6S/c1-34-22-11-9-19(26)14-23(22)35(32,33)28-12-2-3-17-8-10-20(15-21(17)28)27-25(31)18-6-4-16(5-7-18)13-24(29)30/h4-11,14-15H,2-3,12-13H2,1H3,(H,27,31)(H,29,30)
InChIKeyIJQVXQBLLSMQKR-UHFFFAOYSA-N
MW514.99 g/mol
LogP4.37
Rot. Bonds7

About 2-[4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]carbamoyl]phenyl]acetic acid

2-[4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]carbamoyl]phenyl]acetic acid (PubChem CID 24961622) has the molecular formula C25H23ClN2O6S and a molecular weight of 514.99 g/mol. Its IUPAC name is 2-[4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]carbamoyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]carbamoyl]phenyl]acetic acid
PubChem CID24961622
Molecular FormulaC25H23ClN2O6S
Molecular Weight514.99 g/mol
Exact Mass514.10
IUPAC Name2-[4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]carbamoyl]phenyl]acetic acid
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCCc2ccc(NC(=O)c3ccc(CC(=O)O)cc3)cc21
InChIInChI=1S/C25H23ClN2O6S/c1-34-22-11-9-19(26)14-23(22)35(32,33)28-12-2-3-17-8-10-20(15-21(17)28)27-25(31)18-6-4-16(5-7-18)13-24(29)30/h4-11,14-15H,2-3,12-13H2,1H3,(H,27,31)(H,29,30)
InChIKeyIJQVXQBLLSMQKR-UHFFFAOYSA-N
XLogP4.37
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.99
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]carbamoyl]phenyl]acetic acid with MolForge

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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
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
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-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
4-[[1-(5-Chloro-2-methoxyphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine-8-carbonyl]amino]benzoic acid
CID 16051012
4-[[1-(5-Chloro-2-methoxyphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine-8-carbonyl]amino]-2-fluorobenzoic acid
CID 16051013
2-Chloro-4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine-8-carbonyl]amino]benzoic acid
CID 16051014

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]carbamoyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]carbamoyl]phenyl]acetic acid (CID 24961622) is 2-[4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]carbamoyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]carbamoyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]carbamoyl]phenyl]acetic acid is COc1ccc(Cl)cc1S(=O)(=O)N1CCCc2ccc(NC(=O)c3ccc(CC(=O)O)cc3)cc21.
What is the InChIKey of 2-[4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]carbamoyl]phenyl]acetic acid?
The InChIKey is IJQVXQBLLSMQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O6S/c1-34-22-11-9-19(26)14-23(22)35(32,33)28-12-2-3-17-8-10-20(15-21(17)28)27-25(31)18-6-4-16(5-7-18)13-24(29)30/h4-11,14-15H,2-3,12-13H2,1H3,(H,27,31)(H,29,30).
What are the key properties of 2-[4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]carbamoyl]phenyl]acetic acid?
2-[4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]carbamoyl]phenyl]acetic acid has a molecular weight of 514.99 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]carbamoyl]phenyl]acetic acid is sourced from PubChem (CID 24961622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).