methyl (2R,3S,3aS,7aS)-2-ethenyl-4-(4-methylphenyl)sulfonyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3-carboxylate

C18H21NO5S — CID 177440601

IUPACmethyl (2R,3S,3aS,7aS)-2-ethenyl-4-(4-methylphenyl)sulfonyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3-carboxylate
SMILESC=C[C@H]1O[C@H]2C=CCN(S(=O)(=O)c3ccc(C)cc3)[C@H]2[C@@H]1C(=O)OC
InChIInChI=1S/C18H21NO5S/c1-4-14-16(18(20)23-3)17-15(24-14)6-5-11-19(17)25(21,22)13-9-7-12(2)8-10-13/h4-10,14-17H,1,11H2,2-3H3/t14-,15+,16-,17-/m1/s1
InChIKeyLNGUBJSRYWDQTG-YYIAUSFCSA-N
MW363.44 g/mol
LogP1.67
Rot. Bonds4

About methyl (2R,3S,3aS,7aS)-2-ethenyl-4-(4-methylphenyl)sulfonyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3-carboxylate

methyl (2R,3S,3aS,7aS)-2-ethenyl-4-(4-methylphenyl)sulfonyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3-carboxylate (PubChem CID 177440601) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is methyl (2R,3S,3aS,7aS)-2-ethenyl-4-(4-methylphenyl)sulfonyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,3aS,7aS)-2-ethenyl-4-(4-methylphenyl)sulfonyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3-carboxylate
PubChem CID177440601
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Namemethyl (2R,3S,3aS,7aS)-2-ethenyl-4-(4-methylphenyl)sulfonyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3-carboxylate
SMILESC=C[C@H]1O[C@H]2C=CCN(S(=O)(=O)c3ccc(C)cc3)[C@H]2[C@@H]1C(=O)OC
InChIInChI=1S/C18H21NO5S/c1-4-14-16(18(20)23-3)17-15(24-14)6-5-11-19(17)25(21,22)13-9-7-12(2)8-10-13/h4-10,14-17H,1,11H2,2-3H3/t14-,15+,16-,17-/m1/s1
InChIKeyLNGUBJSRYWDQTG-YYIAUSFCSA-N
XLogP1.67
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2R,3S,3aS,7aS)-2-ethenyl-4-(4-methylphenyl)sulfonyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-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

Related Compounds

methyl 1-(4-methylphenyl)sulfonyl-2,3,4,7-tetrahydroazepine-2-carboxylate
CID 101422096
dimethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,3-dicarboxylate
CID 15525265
ethyl (2R,3R)-3-hydroxy-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate
CID 101376790
methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 102306773
methyl 1-(4-fluorophenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate
CID 122456120
methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 76663943
1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,5-dihydropyrrole
CID 101056779
methyl 4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate
CID 54857195
methyl 4,4-difluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 67231647
methyl (2R,4R)-2-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 138958146
2-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidine
CID 134965346
methyl (2R)-2-(1,3-benzodioxol-5-yl)-2-[(2R)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]acetate
CID 56957051

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,3aS,7aS)-2-ethenyl-4-(4-methylphenyl)sulfonyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3-carboxylate?
The IUPAC name of methyl (2R,3S,3aS,7aS)-2-ethenyl-4-(4-methylphenyl)sulfonyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3-carboxylate (CID 177440601) is methyl (2R,3S,3aS,7aS)-2-ethenyl-4-(4-methylphenyl)sulfonyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl (2R,3S,3aS,7aS)-2-ethenyl-4-(4-methylphenyl)sulfonyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3-carboxylate?
The canonical SMILES for methyl (2R,3S,3aS,7aS)-2-ethenyl-4-(4-methylphenyl)sulfonyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3-carboxylate is C=C[C@H]1O[C@H]2C=CCN(S(=O)(=O)c3ccc(C)cc3)[C@H]2[C@@H]1C(=O)OC.
What is the InChIKey of methyl (2R,3S,3aS,7aS)-2-ethenyl-4-(4-methylphenyl)sulfonyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3-carboxylate?
The InChIKey is LNGUBJSRYWDQTG-YYIAUSFCSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-4-14-16(18(20)23-3)17-15(24-14)6-5-11-19(17)25(21,22)13-9-7-12(2)8-10-13/h4-10,14-17H,1,11H2,2-3H3/t14-,15+,16-,17-/m1/s1.
What are the key properties of methyl (2R,3S,3aS,7aS)-2-ethenyl-4-(4-methylphenyl)sulfonyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3-carboxylate?
methyl (2R,3S,3aS,7aS)-2-ethenyl-4-(4-methylphenyl)sulfonyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3-carboxylate has a molecular weight of 363.44 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,3aS,7aS)-2-ethenyl-4-(4-methylphenyl)sulfonyl-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 177440601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).