ethyl (2S,5S)-5-tert-butyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate

C24H28FNO4S — CID 6610051

IUPACethyl (2S,5S)-5-tert-butyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=C[C@@H](C(C)(C)C)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C24H28FNO4S/c1-6-30-23(27)20-15-21(24(3,4)5)26(22(20)17-9-11-18(25)12-10-17)31(28,29)19-13-7-16(2)8-14-19/h7-15,21-22H,6H2,1-5H3/t21-,22-/m0/s1
InChIKeyKXRZMJMIWCLZBW-VXKWHMMOSA-N
MW445.56 g/mol
LogP4.78
Rot. Bonds5

About ethyl (2S,5S)-5-tert-butyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate

ethyl (2S,5S)-5-tert-butyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate (PubChem CID 6610051) has the molecular formula C24H28FNO4S and a molecular weight of 445.56 g/mol. Its IUPAC name is ethyl (2S,5S)-5-tert-butyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S,5S)-5-tert-butyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
PubChem CID6610051
Molecular FormulaC24H28FNO4S
Molecular Weight445.56 g/mol
Exact Mass445.17
IUPAC Nameethyl (2S,5S)-5-tert-butyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=C[C@@H](C(C)(C)C)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C24H28FNO4S/c1-6-30-23(27)20-15-21(24(3,4)5)26(22(20)17-9-11-18(25)12-10-17)31(28,29)19-13-7-16(2)8-14-19/h7-15,21-22H,6H2,1-5H3/t21-,22-/m0/s1
InChIKeyKXRZMJMIWCLZBW-VXKWHMMOSA-N
XLogP4.78
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,5S)-5-tert-butyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of ethyl (2S,5S)-5-tert-butyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate (CID 6610051) is ethyl (2S,5S)-5-tert-butyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for ethyl (2S,5S)-5-tert-butyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for ethyl (2S,5S)-5-tert-butyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate is CCOC(=O)C1=C[C@@H](C(C)(C)C)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccc(F)cc1.
What is the InChIKey of ethyl (2S,5S)-5-tert-butyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is KXRZMJMIWCLZBW-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H28FNO4S/c1-6-30-23(27)20-15-21(24(3,4)5)26(22(20)17-9-11-18(25)12-10-17)31(28,29)19-13-7-16(2)8-14-19/h7-15,21-22H,6H2,1-5H3/t21-,22-/m0/s1.
What are the key properties of ethyl (2S,5S)-5-tert-butyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
ethyl (2S,5S)-5-tert-butyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate has a molecular weight of 445.56 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,5S)-5-tert-butyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 6610051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).