2-[[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pent-4-enoic acid

C22H23NO4S — CID 141009839

IUPAC2-[[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pent-4-enoic acid
SMILESC=CCC(C(=O)O)S(=O)(=O)N1CC=C(c2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C22H23NO4S/c1-2-6-21(22(24)25)28(26,27)23-15-13-20(14-16-23)19-11-9-18(10-12-19)17-7-4-3-5-8-17/h2-5,7-13,21H,1,6,14-16H2,(H,24,25)
InChIKeyDUIAUMFUWZMMJZ-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.80
Rot. Bonds7

About 2-[[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pent-4-enoic acid

2-[[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pent-4-enoic acid (PubChem CID 141009839) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pent-4-enoic acid.

Molecular Properties

Compound Name2-[[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pent-4-enoic acid
PubChem CID141009839
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Name2-[[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pent-4-enoic acid
SMILESC=CCC(C(=O)O)S(=O)(=O)N1CC=C(c2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C22H23NO4S/c1-2-6-21(22(24)25)28(26,27)23-15-13-20(14-16-23)19-11-9-18(10-12-19)17-7-4-3-5-8-17/h2-5,7-13,21H,1,6,14-16H2,(H,24,25)
InChIKeyDUIAUMFUWZMMJZ-UHFFFAOYSA-N
XLogP3.80
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pent-4-enoic 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 2-[[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pent-4-enoic acid?
The IUPAC name of 2-[[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pent-4-enoic acid (CID 141009839) is 2-[[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pent-4-enoic acid.
What is the SMILES notation for 2-[[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pent-4-enoic acid?
The canonical SMILES for 2-[[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pent-4-enoic acid is C=CCC(C(=O)O)S(=O)(=O)N1CC=C(c2ccc(-c3ccccc3)cc2)CC1.
What is the InChIKey of 2-[[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pent-4-enoic acid?
The InChIKey is DUIAUMFUWZMMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4S/c1-2-6-21(22(24)25)28(26,27)23-15-13-20(14-16-23)19-11-9-18(10-12-19)17-7-4-3-5-8-17/h2-5,7-13,21H,1,6,14-16H2,(H,24,25).
What are the key properties of 2-[[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pent-4-enoic acid?
2-[[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pent-4-enoic acid has a molecular weight of 397.50 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pent-4-enoic acid is sourced from PubChem (CID 141009839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).