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

C27H29NO4S — CID 134976530

IUPACethyl (2R,5S)-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-5-propan-2-yl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=C[C@H](C(C)C)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1cccc2ccccc12
InChIInChI=1S/C27H29NO4S/c1-5-32-27(29)24-17-25(18(2)3)28(33(30,31)21-15-13-19(4)14-16-21)26(24)23-12-8-10-20-9-6-7-11-22(20)23/h6-18,25-26H,5H2,1-4H3/t25-,26-/m1/s1
InChIKeyPRSUPJAPMRNISP-CLJLJLNGSA-N
MW463.60 g/mol
LogP5.41
Rot. Bonds6

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

ethyl (2R,5S)-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-5-propan-2-yl-2,5-dihydropyrrole-3-carboxylate (PubChem CID 134976530) has the molecular formula C27H29NO4S and a molecular weight of 463.60 g/mol. Its IUPAC name is ethyl (2R,5S)-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-5-propan-2-yl-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,5S)-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-5-propan-2-yl-2,5-dihydropyrrole-3-carboxylate
PubChem CID134976530
Molecular FormulaC27H29NO4S
Molecular Weight463.60 g/mol
Exact Mass463.18
IUPAC Nameethyl (2R,5S)-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-5-propan-2-yl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=C[C@H](C(C)C)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1cccc2ccccc12
InChIInChI=1S/C27H29NO4S/c1-5-32-27(29)24-17-25(18(2)3)28(33(30,31)21-15-13-19(4)14-16-21)26(24)23-12-8-10-20-9-6-7-11-22(20)23/h6-18,25-26H,5H2,1-4H3/t25-,26-/m1/s1
InChIKeyPRSUPJAPMRNISP-CLJLJLNGSA-N
XLogP5.41
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,5S)-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-5-propan-2-yl-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of ethyl (2R,5S)-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-5-propan-2-yl-2,5-dihydropyrrole-3-carboxylate (CID 134976530) is ethyl (2R,5S)-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-5-propan-2-yl-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for ethyl (2R,5S)-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-5-propan-2-yl-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for ethyl (2R,5S)-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-5-propan-2-yl-2,5-dihydropyrrole-3-carboxylate is CCOC(=O)C1=C[C@H](C(C)C)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1cccc2ccccc12.
What is the InChIKey of ethyl (2R,5S)-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-5-propan-2-yl-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is PRSUPJAPMRNISP-CLJLJLNGSA-N. The full InChI is InChI=1S/C27H29NO4S/c1-5-32-27(29)24-17-25(18(2)3)28(33(30,31)21-15-13-19(4)14-16-21)26(24)23-12-8-10-20-9-6-7-11-22(20)23/h6-18,25-26H,5H2,1-4H3/t25-,26-/m1/s1.
What are the key properties of ethyl (2R,5S)-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-5-propan-2-yl-2,5-dihydropyrrole-3-carboxylate?
ethyl (2R,5S)-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-5-propan-2-yl-2,5-dihydropyrrole-3-carboxylate has a molecular weight of 463.60 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,5S)-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-5-propan-2-yl-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 134976530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).