1-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydro-2H-pyridine-3-carboxylic acid

C18H17ClN2O5S — CID 141176136

IUPAC1-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydro-2H-pyridine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)OC2=CN(c3ncccc3Cl)CC(C(=O)O)C2)cc1
InChIInChI=1S/C18H17ClN2O5S/c1-12-4-6-15(7-5-12)27(24,25)26-14-9-13(18(22)23)10-21(11-14)17-16(19)3-2-8-20-17/h2-8,11,13H,9-10H2,1H3,(H,22,23)
InChIKeyPBDTVDZIKMFPLY-UHFFFAOYSA-N
MW408.86 g/mol
LogP3.20
Rot. Bonds5

About 1-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydro-2H-pyridine-3-carboxylic acid

1-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydro-2H-pyridine-3-carboxylic acid (PubChem CID 141176136) has the molecular formula C18H17ClN2O5S and a molecular weight of 408.86 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydro-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydro-2H-pyridine-3-carboxylic acid
PubChem CID141176136
Molecular FormulaC18H17ClN2O5S
Molecular Weight408.86 g/mol
Exact Mass408.05
IUPAC Name1-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydro-2H-pyridine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)OC2=CN(c3ncccc3Cl)CC(C(=O)O)C2)cc1
InChIInChI=1S/C18H17ClN2O5S/c1-12-4-6-15(7-5-12)27(24,25)26-14-9-13(18(22)23)10-21(11-14)17-16(19)3-2-8-20-17/h2-8,11,13H,9-10H2,1H3,(H,22,23)
InChIKeyPBDTVDZIKMFPLY-UHFFFAOYSA-N
XLogP3.20
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.86
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 1-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydro-2H-pyridine-3-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

ethyl 1-(3-chloro-2-pyridinyl)-4,5-dihydro-3-[[(4-methylphenyl)sulfonyl]oxy]-1H-pyrazole-5-carboxylate
CID 22280356
2-[[4-[5-(4-Chlorophenyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-3-methylbutanoic acid
CID 22646731
2-(R)-{4-[5-(4-Chlorophenyl)pyridin-2-yl]piperazine-1-sulfonylmethyl}-3-methylbutyric acid
CID 23519736
{5-[4-(5-Chloropyridin-2-yl)piperazine-1-sulfonyl]-2-methylphenyl}acetic acid
CID 53414259
N,N-diethylethanamine;ethyl 2-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydropyrazole-3-carboxylate
CID 87953084
ethyl 1-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydro-2H-pyridine-3-carboxylate
CID 141176134
2-(3-Chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydropyrazole-3-carboxylic acid
CID 154453647
[2-(3-Chloro-2-pyridinyl)-4-ethyl-3,4-dihydropyrazol-5-yl] 4-methylbenzenesulfonate
CID 172784815
3-[Benzyl-(5-chloro-2-pyridinyl)amino]-2-methylpropanoic acid
CID 82317349
3-[(5-Chloro-2-pyridinyl)-[(4-methylphenyl)methyl]amino]propanoic acid
CID 82317379
3-[(4-Chlorophenyl)methyl-(5-methyl-2-pyridinyl)amino]propanoic acid
CID 82317393
3-[(4-Chlorophenyl)methyl-(3-methyl-2-pyridinyl)amino]propanoic acid
CID 82317396

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydro-2H-pyridine-3-carboxylic acid?
The IUPAC name of 1-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydro-2H-pyridine-3-carboxylic acid (CID 141176136) is 1-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydro-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydro-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 1-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydro-2H-pyridine-3-carboxylic acid is Cc1ccc(S(=O)(=O)OC2=CN(c3ncccc3Cl)CC(C(=O)O)C2)cc1.
What is the InChIKey of 1-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydro-2H-pyridine-3-carboxylic acid?
The InChIKey is PBDTVDZIKMFPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O5S/c1-12-4-6-15(7-5-12)27(24,25)26-14-9-13(18(22)23)10-21(11-14)17-16(19)3-2-8-20-17/h2-8,11,13H,9-10H2,1H3,(H,22,23).
What are the key properties of 1-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydro-2H-pyridine-3-carboxylic acid?
1-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydro-2H-pyridine-3-carboxylic acid has a molecular weight of 408.86 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydro-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 141176136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).