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

C23H27NO4S — CID 51359105

IUPACethyl 1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=CCN(S(=O)(=O)c2ccc(C)cc2)C1c1ccc(C(C)C)cc1
InChIInChI=1S/C23H27NO4S/c1-5-28-23(25)21-14-15-24(29(26,27)20-12-6-17(4)7-13-20)22(21)19-10-8-18(9-11-19)16(2)3/h6-14,16,22H,5,15H2,1-4H3
InChIKeyNXALNJDSPBFCFY-UHFFFAOYSA-N
MW413.54 g/mol
LogP4.35
Rot. Bonds6

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

ethyl 1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-2,5-dihydropyrrole-3-carboxylate (PubChem CID 51359105) has the molecular formula C23H27NO4S and a molecular weight of 413.54 g/mol. Its IUPAC name is ethyl 1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-2,5-dihydropyrrole-3-carboxylate
PubChem CID51359105
Molecular FormulaC23H27NO4S
Molecular Weight413.54 g/mol
Exact Mass413.17
IUPAC Nameethyl 1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=CCN(S(=O)(=O)c2ccc(C)cc2)C1c1ccc(C(C)C)cc1
InChIInChI=1S/C23H27NO4S/c1-5-28-23(25)21-14-15-24(29(26,27)20-12-6-17(4)7-13-20)22(21)19-10-8-18(9-11-19)16(2)3/h6-14,16,22H,5,15H2,1-4H3
InChIKeyNXALNJDSPBFCFY-UHFFFAOYSA-N
XLogP4.35
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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 1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of ethyl 1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-2,5-dihydropyrrole-3-carboxylate (CID 51359105) is ethyl 1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-2,5-dihydropyrrole-3-carboxylate is CCOC(=O)C1=CCN(S(=O)(=O)c2ccc(C)cc2)C1c1ccc(C(C)C)cc1.
What is the InChIKey of ethyl 1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is NXALNJDSPBFCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4S/c1-5-28-23(25)21-14-15-24(29(26,27)20-12-6-17(4)7-13-20)22(21)19-10-8-18(9-11-19)16(2)3/h6-14,16,22H,5,15H2,1-4H3.
What are the key properties of ethyl 1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-2,5-dihydropyrrole-3-carboxylate?
ethyl 1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-2,5-dihydropyrrole-3-carboxylate has a molecular weight of 413.54 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 51359105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).