1-[[4-(3-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-2-carboxylic acid

C17H20ClFN2O4S — CID 22615693

IUPAC1-[[4-(3-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1S(=O)(=O)N1CC=C(c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C17H20ClFN2O4S/c18-14-11-13(4-5-15(14)19)12-6-9-20(10-7-12)26(24,25)21-8-2-1-3-16(21)17(22)23/h4-6,11,16H,1-3,7-10H2,(H,22,23)
InChIKeyUZCHIJMNFOONOL-UHFFFAOYSA-N
MW402.88 g/mol
LogP2.75
Rot. Bonds4

About 1-[[4-(3-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-2-carboxylic acid

1-[[4-(3-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-2-carboxylic acid (PubChem CID 22615693) has the molecular formula C17H20ClFN2O4S and a molecular weight of 402.88 g/mol. Its IUPAC name is 1-[[4-(3-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(3-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-2-carboxylic acid
PubChem CID22615693
Molecular FormulaC17H20ClFN2O4S
Molecular Weight402.88 g/mol
Exact Mass402.08
IUPAC Name1-[[4-(3-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1S(=O)(=O)N1CC=C(c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C17H20ClFN2O4S/c18-14-11-13(4-5-15(14)19)12-6-9-20(10-7-12)26(24,25)21-8-2-1-3-16(21)17(22)23/h4-6,11,16H,1-3,7-10H2,(H,22,23)
InChIKeyUZCHIJMNFOONOL-UHFFFAOYSA-N
XLogP2.75
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[[4-(3-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-2-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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[[4-(3-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-2-carboxylic acid (CID 22615693) is 1-[[4-(3-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[[4-(3-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[[4-(3-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1S(=O)(=O)N1CC=C(c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 1-[[4-(3-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-2-carboxylic acid?
The InChIKey is UZCHIJMNFOONOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN2O4S/c18-14-11-13(4-5-15(14)19)12-6-9-20(10-7-12)26(24,25)21-8-2-1-3-16(21)17(22)23/h4-6,11,16H,1-3,7-10H2,(H,22,23).
What are the key properties of 1-[[4-(3-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-2-carboxylic acid?
1-[[4-(3-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-2-carboxylic acid has a molecular weight of 402.88 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 22615693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).