methyl (2R,5S)-5-ethyl-2-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate;oxolane

C20H29NO5S — CID 90971603

IUPACmethyl (2R,5S)-5-ethyl-2-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate;oxolane
SMILESC1CCOC1.CC[C@H]1C=C(C(=O)OC)[C@@H](C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H21NO4S.C4H8O/c1-5-13-10-15(16(18)21-4)12(3)17(13)22(19,20)14-8-6-11(2)7-9-14;1-2-4-5-3-1/h6-10,12-13H,5H2,1-4H3;1-4H2/t12-,13+;/m1./s1
InChIKeyFUYQWFSNRPPTGU-KZCZEQIWSA-N
MW395.52 g/mol
LogP3.06
Rot. Bonds4

About methyl (2R,5S)-5-ethyl-2-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate;oxolane

methyl (2R,5S)-5-ethyl-2-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate;oxolane (PubChem CID 90971603) has the molecular formula C20H29NO5S and a molecular weight of 395.52 g/mol. Its IUPAC name is methyl (2R,5S)-5-ethyl-2-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate;oxolane.

Molecular Properties

Compound Namemethyl (2R,5S)-5-ethyl-2-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate;oxolane
PubChem CID90971603
Molecular FormulaC20H29NO5S
Molecular Weight395.52 g/mol
Exact Mass395.18
IUPAC Namemethyl (2R,5S)-5-ethyl-2-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate;oxolane
SMILESC1CCOC1.CC[C@H]1C=C(C(=O)OC)[C@@H](C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H21NO4S.C4H8O/c1-5-13-10-15(16(18)21-4)12(3)17(13)22(19,20)14-8-6-11(2)7-9-14;1-2-4-5-3-1/h6-10,12-13H,5H2,1-4H3;1-4H2/t12-,13+;/m1./s1
InChIKeyFUYQWFSNRPPTGU-KZCZEQIWSA-N
XLogP3.06
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2R,5S)-5-ethyl-2-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate;oxolane 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 (2R,6S)-4-hydroxy-6-methyl-1-(4-methylphenyl)sulfonyl-2-propyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 102519096
(5R)-5-ethyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 58361077
(2R,5R)-2,3-dimethyl-1-(4-methylphenyl)sulfonyl-5-propyl-2,5-dihydropyrrole
CID 100960703
(2S,5R)-2-(3-chlorophenyl)-5-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 6610123
(2R,5S)-5-ethyl-2-(4-methylphenyl)-1-(4-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 16655575
methyl 3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 10849577
(2S,5R)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-propyl-2,5-dihydropyrrole-3-carboxylic acid
CID 6610111
methyl (2R,6R)-6-(4-tert-butylphenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 70789463
bis(4-methylbenzenesulfonic acid);oxane
CID 173435913
methyl 1-(4-methylphenyl)sulfonyl-2-(2-nitrophenyl)-2,5-dihydropyrrole-3-carboxylate
CID 24895523
(2R,5S)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-pentyl-2,5-dihydropyrrole-3-carboxylic acid
CID 16656251
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386

Frequently Asked Questions

What is the IUPAC name of methyl (2R,5S)-5-ethyl-2-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate;oxolane?
The IUPAC name of methyl (2R,5S)-5-ethyl-2-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate;oxolane (CID 90971603) is methyl (2R,5S)-5-ethyl-2-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate;oxolane.
What is the SMILES notation for methyl (2R,5S)-5-ethyl-2-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate;oxolane?
The canonical SMILES for methyl (2R,5S)-5-ethyl-2-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate;oxolane is C1CCOC1.CC[C@H]1C=C(C(=O)OC)[C@@H](C)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2R,5S)-5-ethyl-2-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate;oxolane?
The InChIKey is FUYQWFSNRPPTGU-KZCZEQIWSA-N. The full InChI is InChI=1S/C16H21NO4S.C4H8O/c1-5-13-10-15(16(18)21-4)12(3)17(13)22(19,20)14-8-6-11(2)7-9-14;1-2-4-5-3-1/h6-10,12-13H,5H2,1-4H3;1-4H2/t12-,13+;/m1./s1.
What are the key properties of methyl (2R,5S)-5-ethyl-2-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate;oxolane?
methyl (2R,5S)-5-ethyl-2-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate;oxolane has a molecular weight of 395.52 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,5S)-5-ethyl-2-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate;oxolane is sourced from PubChem (CID 90971603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).