ethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-yl-2-(4-propan-2-ylphenyl)-2,5-dihydropyrrole-3-carboxylate

C26H33NO4S — CID 6610079

IUPACethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-yl-2-(4-propan-2-ylphenyl)-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=C[C@@H](C(C)C)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccc(C(C)C)cc1
InChIInChI=1S/C26H33NO4S/c1-7-31-26(28)23-16-24(18(4)5)27(32(29,30)22-14-8-19(6)9-15-22)25(23)21-12-10-20(11-13-21)17(2)3/h8-18,24-25H,7H2,1-6H3/t24-,25-/m0/s1
InChIKeyWXAOYCZBNPBURU-DQEYMECFSA-N
MW455.62 g/mol
LogP5.38
Rot. Bonds7

About ethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-yl-2-(4-propan-2-ylphenyl)-2,5-dihydropyrrole-3-carboxylate

ethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-yl-2-(4-propan-2-ylphenyl)-2,5-dihydropyrrole-3-carboxylate (PubChem CID 6610079) has the molecular formula C26H33NO4S and a molecular weight of 455.62 g/mol. Its IUPAC name is ethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-yl-2-(4-propan-2-ylphenyl)-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-yl-2-(4-propan-2-ylphenyl)-2,5-dihydropyrrole-3-carboxylate
PubChem CID6610079
Molecular FormulaC26H33NO4S
Molecular Weight455.62 g/mol
Exact Mass455.21
IUPAC Nameethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-yl-2-(4-propan-2-ylphenyl)-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=C[C@@H](C(C)C)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccc(C(C)C)cc1
InChIInChI=1S/C26H33NO4S/c1-7-31-26(28)23-16-24(18(4)5)27(32(29,30)22-14-8-19(6)9-15-22)25(23)21-12-10-20(11-13-21)17(2)3/h8-18,24-25H,7H2,1-6H3/t24-,25-/m0/s1
InChIKeyWXAOYCZBNPBURU-DQEYMECFSA-N
XLogP5.38
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.62
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-yl-2-(4-propan-2-ylphenyl)-2,5-dihydropyrrole-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

Ethyl 1-(benzenesulfonyl)-2-(4-chlorophenyl)-2,5-dihydropyrrole-3-carboxylate
CID 51359108
Ethyl 1-(4-chlorophenyl)sulfonyl-2-(4-methylphenyl)-2,5-dihydropyrrole-3-carboxylate
CID 51359109
2-(4-fluorophenyl)-1-(4-methylbenzenesulfonyl)-6-(4-methylphenyl)-1,2,5,6-tetrahydropyridine-3-carboxylic acid (O8)
CID 73299346
2-(4-fluorophenyl)-1-(4-methylbenzenesulfonyl)-6-[4-(propan-2-yl)phenyl]-1,2,5,6-tetrahydropyridine-3-carboxylic acid (B6)
CID 73758228
6-(4-tert-butylphenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 73299585
ethyl (2S,5S)-5-tert-butyl-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-2,5-dihydropyrrole-3-carboxylate
CID 6610059
ethyl (2S,6S)-6-(4-cyanophenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610073
ethyl (2S,6S)-6-ethenyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610137
ethyl (2S,6S)-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610162
ethyl 2-(4-cyanophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610193
(2S,6S)-2,6-bis(p-tolyl)-1-tosyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 16655919
(2S,6R)-6-(2-fluorophenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 16656415

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-yl-2-(4-propan-2-ylphenyl)-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of ethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-yl-2-(4-propan-2-ylphenyl)-2,5-dihydropyrrole-3-carboxylate (CID 6610079) is ethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-yl-2-(4-propan-2-ylphenyl)-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for ethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-yl-2-(4-propan-2-ylphenyl)-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for ethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-yl-2-(4-propan-2-ylphenyl)-2,5-dihydropyrrole-3-carboxylate is CCOC(=O)C1=C[C@@H](C(C)C)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccc(C(C)C)cc1.
What is the InChIKey of ethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-yl-2-(4-propan-2-ylphenyl)-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is WXAOYCZBNPBURU-DQEYMECFSA-N. The full InChI is InChI=1S/C26H33NO4S/c1-7-31-26(28)23-16-24(18(4)5)27(32(29,30)22-14-8-19(6)9-15-22)25(23)21-12-10-20(11-13-21)17(2)3/h8-18,24-25H,7H2,1-6H3/t24-,25-/m0/s1.
What are the key properties of ethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-yl-2-(4-propan-2-ylphenyl)-2,5-dihydropyrrole-3-carboxylate?
ethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-yl-2-(4-propan-2-ylphenyl)-2,5-dihydropyrrole-3-carboxylate has a molecular weight of 455.62 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-yl-2-(4-propan-2-ylphenyl)-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 6610079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).