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

C28H31NO4S — CID 6610059

IUPACethyl (2S,5S)-5-tert-butyl-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=C[C@@H](C(C)(C)C)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1cccc2ccccc12
InChIInChI=1S/C28H31NO4S/c1-6-33-27(30)24-18-25(28(3,4)5)29(34(31,32)21-16-14-19(2)15-17-21)26(24)23-13-9-11-20-10-7-8-12-22(20)23/h7-18,25-26H,6H2,1-5H3/t25-,26-/m0/s1
InChIKeyFTOGGCJNRFVKCB-UIOOFZCWSA-N
MW477.63 g/mol
LogP5.80
Rot. Bonds5

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

ethyl (2S,5S)-5-tert-butyl-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-2,5-dihydropyrrole-3-carboxylate (PubChem CID 6610059) has the molecular formula C28H31NO4S and a molecular weight of 477.63 g/mol. Its IUPAC name is ethyl (2S,5S)-5-tert-butyl-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S,5S)-5-tert-butyl-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-2,5-dihydropyrrole-3-carboxylate
PubChem CID6610059
Molecular FormulaC28H31NO4S
Molecular Weight477.63 g/mol
Exact Mass477.20
IUPAC Nameethyl (2S,5S)-5-tert-butyl-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=C[C@@H](C(C)(C)C)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1cccc2ccccc12
InChIInChI=1S/C28H31NO4S/c1-6-33-27(30)24-18-25(28(3,4)5)29(34(31,32)21-16-14-19(2)15-17-21)26(24)23-13-9-11-20-10-7-8-12-22(20)23/h7-18,25-26H,6H2,1-5H3/t25-,26-/m0/s1
InChIKeyFTOGGCJNRFVKCB-UIOOFZCWSA-N
XLogP5.80
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.63
LogP ≤ 55.80
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-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of ethyl (2S,5S)-5-tert-butyl-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-2,5-dihydropyrrole-3-carboxylate (CID 6610059) is ethyl (2S,5S)-5-tert-butyl-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for ethyl (2S,5S)-5-tert-butyl-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for ethyl (2S,5S)-5-tert-butyl-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-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]1c1cccc2ccccc12.
What is the InChIKey of ethyl (2S,5S)-5-tert-butyl-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is FTOGGCJNRFVKCB-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H31NO4S/c1-6-33-27(30)24-18-25(28(3,4)5)29(34(31,32)21-16-14-19(2)15-17-21)26(24)23-13-9-11-20-10-7-8-12-22(20)23/h7-18,25-26H,6H2,1-5H3/t25-,26-/m0/s1.
What are the key properties of ethyl (2S,5S)-5-tert-butyl-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-2,5-dihydropyrrole-3-carboxylate?
ethyl (2S,5S)-5-tert-butyl-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-2,5-dihydropyrrole-3-carboxylate has a molecular weight of 477.63 g/mol, XLogP of 5.80, 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-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 6610059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).