prop-2-enyl 2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylate

C21H24N2O5S2 — CID 22592895

IUPACprop-2-enyl 2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylate
SMILESC=CCOC(=O)C1N(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)CCSC1(C)C
InChIInChI=1S/C21H24N2O5S2/c1-4-14-27-20(24)19-21(2,3)29-15-13-23(19)30(25,26)18-7-5-16(6-8-18)28-17-9-11-22-12-10-17/h4-12,19H,1,13-15H2,2-3H3
InChIKeyZPXXQHNVNKDRSR-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.49
Rot. Bonds7

About prop-2-enyl 2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylate

prop-2-enyl 2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylate (PubChem CID 22592895) has the molecular formula C21H24N2O5S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is prop-2-enyl 2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylate
PubChem CID22592895
Molecular FormulaC21H24N2O5S2
Molecular Weight448.57 g/mol
Exact Mass448.11
IUPAC Nameprop-2-enyl 2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylate
SMILESC=CCOC(=O)C1N(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)CCSC1(C)C
InChIInChI=1S/C21H24N2O5S2/c1-4-14-27-20(24)19-21(2,3)29-15-13-23(19)30(25,26)18-7-5-16(6-8-18)28-17-9-11-22-12-10-17/h4-12,19H,1,13-15H2,2-3H3
InChIKeyZPXXQHNVNKDRSR-UHFFFAOYSA-N
XLogP3.49
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze prop-2-enyl 2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylate 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 prop-2-enyl 2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylate?
The IUPAC name of prop-2-enyl 2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylate (CID 22592895) is prop-2-enyl 2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylate.
What is the SMILES notation for prop-2-enyl 2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylate?
The canonical SMILES for prop-2-enyl 2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylate is C=CCOC(=O)C1N(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)CCSC1(C)C.
What is the InChIKey of prop-2-enyl 2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylate?
The InChIKey is ZPXXQHNVNKDRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S2/c1-4-14-27-20(24)19-21(2,3)29-15-13-23(19)30(25,26)18-7-5-16(6-8-18)28-17-9-11-22-12-10-17/h4-12,19H,1,13-15H2,2-3H3.
What are the key properties of prop-2-enyl 2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylate?
prop-2-enyl 2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylate has a molecular weight of 448.57 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylate is sourced from PubChem (CID 22592895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).