1-[4-(3-carboxypropoxy)-3-methylphenyl]sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid

C21H23NO7S — CID 56556573

IUPAC1-[4-(3-carboxypropoxy)-3-methylphenyl]sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
SMILESCc1cc(S(=O)(=O)N2CCCc3cc(C(=O)O)ccc32)ccc1OCCCC(=O)O
InChIInChI=1S/C21H23NO7S/c1-14-12-17(7-9-19(14)29-11-3-5-20(23)24)30(27,28)22-10-2-4-15-13-16(21(25)26)6-8-18(15)22/h6-9,12-13H,2-5,10-11H2,1H3,(H,23,24)(H,25,26)
InChIKeyVPGGNYDDKIXHSL-UHFFFAOYSA-N
MW433.48 g/mol
LogP3.08
Rot. Bonds8

About 1-[4-(3-carboxypropoxy)-3-methylphenyl]sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid

1-[4-(3-carboxypropoxy)-3-methylphenyl]sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid (PubChem CID 56556573) has the molecular formula C21H23NO7S and a molecular weight of 433.48 g/mol. Its IUPAC name is 1-[4-(3-carboxypropoxy)-3-methylphenyl]sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid.

Molecular Properties

Compound Name1-[4-(3-carboxypropoxy)-3-methylphenyl]sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
PubChem CID56556573
Molecular FormulaC21H23NO7S
Molecular Weight433.48 g/mol
Exact Mass433.12
IUPAC Name1-[4-(3-carboxypropoxy)-3-methylphenyl]sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
SMILESCc1cc(S(=O)(=O)N2CCCc3cc(C(=O)O)ccc32)ccc1OCCCC(=O)O
InChIInChI=1S/C21H23NO7S/c1-14-12-17(7-9-19(14)29-11-3-5-20(23)24)30(27,28)22-10-2-4-15-13-16(21(25)26)6-8-18(15)22/h6-9,12-13H,2-5,10-11H2,1H3,(H,23,24)(H,25,26)
InChIKeyVPGGNYDDKIXHSL-UHFFFAOYSA-N
XLogP3.08
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-(3-carboxypropoxy)-3-methylphenyl]sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(6-ethoxycarbonyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoic acid
CID 71853034
1-(4-bromophenyl)sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 52582833
1-(3-chloro-4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylic acid
CID 78873415
1-thiophen-3-ylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 146124471
4-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)butanoic acid
CID 146132875
1-butylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 43142373
4-[(5-acetyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid
CID 110737435
2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2-methylphenoxy]-N-(5-fluoro-2-methylphenyl)acetamide
CID 28555378
3,4-dimethoxy-N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]benzamide
CID 16825758
1-(4-heptoxy-3-methylphenyl)sulfonylpiperidine
CID 43845535
4-[(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzamide
CID 18125908
2-[4-[(6-chloro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenoxy]acetic acid
CID 39832528

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-carboxypropoxy)-3-methylphenyl]sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid?
The IUPAC name of 1-[4-(3-carboxypropoxy)-3-methylphenyl]sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid (CID 56556573) is 1-[4-(3-carboxypropoxy)-3-methylphenyl]sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid.
What is the SMILES notation for 1-[4-(3-carboxypropoxy)-3-methylphenyl]sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid?
The canonical SMILES for 1-[4-(3-carboxypropoxy)-3-methylphenyl]sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid is Cc1cc(S(=O)(=O)N2CCCc3cc(C(=O)O)ccc32)ccc1OCCCC(=O)O.
What is the InChIKey of 1-[4-(3-carboxypropoxy)-3-methylphenyl]sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid?
The InChIKey is VPGGNYDDKIXHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO7S/c1-14-12-17(7-9-19(14)29-11-3-5-20(23)24)30(27,28)22-10-2-4-15-13-16(21(25)26)6-8-18(15)22/h6-9,12-13H,2-5,10-11H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 1-[4-(3-carboxypropoxy)-3-methylphenyl]sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid?
1-[4-(3-carboxypropoxy)-3-methylphenyl]sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid has a molecular weight of 433.48 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-carboxypropoxy)-3-methylphenyl]sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid is sourced from PubChem (CID 56556573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).