ethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-3-carboxylate

C24H26F3NO4S — CID 6610061

IUPACethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-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(F)(F)F)cc1
InChIInChI=1S/C24H26F3NO4S/c1-5-32-23(29)20-14-21(15(2)3)28(33(30,31)19-12-6-16(4)7-13-19)22(20)17-8-10-18(11-9-17)24(25,26)27/h6-15,21-22H,5H2,1-4H3/t21-,22-/m0/s1
InChIKeyIPZZVYZCFDTESG-VXKWHMMOSA-N
MW481.54 g/mol
LogP5.27
Rot. Bonds6

About ethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-3-carboxylate

ethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-3-carboxylate (PubChem CID 6610061) has the molecular formula C24H26F3NO4S and a molecular weight of 481.54 g/mol. Its IUPAC name is ethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-3-carboxylate
PubChem CID6610061
Molecular FormulaC24H26F3NO4S
Molecular Weight481.54 g/mol
Exact Mass481.15
IUPAC Nameethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-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(F)(F)F)cc1
InChIInChI=1S/C24H26F3NO4S/c1-5-32-23(29)20-14-21(15(2)3)28(33(30,31)19-12-6-16(4)7-13-19)22(20)17-8-10-18(11-9-17)24(25,26)27/h6-15,21-22H,5H2,1-4H3/t21-,22-/m0/s1
InChIKeyIPZZVYZCFDTESG-VXKWHMMOSA-N
XLogP5.27
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.54
LogP ≤ 55.27
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
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
2-[(3S)-1,1-diketo-2-[3-(trifluoromethyl)benzyl]-3H-1,2-benzothiazol-3-yl]acetic acid ethyl ester
CID 24747543

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of ethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-3-carboxylate (CID 6610061) is ethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for ethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for ethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-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(F)(F)F)cc1.
What is the InChIKey of ethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is IPZZVYZCFDTESG-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H26F3NO4S/c1-5-32-23(29)20-14-21(15(2)3)28(33(30,31)19-12-6-16(4)7-13-19)22(20)17-8-10-18(11-9-17)24(25,26)27/h6-15,21-22H,5H2,1-4H3/t21-,22-/m0/s1.
What are the key properties of ethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-3-carboxylate?
ethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-3-carboxylate has a molecular weight of 481.54 g/mol, XLogP of 5.27, 6 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-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 6610061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).