ethyl (2S,5R)-5-cyclohexyl-1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate

C25H28N2O6S — CID 51359195

IUPACethyl (2S,5R)-5-cyclohexyl-1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=C[C@@H](C2CCCCC2)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1
InChIInChI=1S/C25H28N2O6S/c1-2-33-25(28)22-17-23(18-9-5-3-6-10-18)26(24(22)19-11-7-4-8-12-19)34(31,32)21-15-13-20(14-16-21)27(29)30/h4,7-8,11-18,23-24H,2-3,5-6,9-10H2,1H3/t23-,24-/m0/s1
InChIKeyLHCBSTHQLLODDR-ZEQRLZLVSA-N
MW484.57 g/mol
LogP4.78
Rot. Bonds7

About ethyl (2S,5R)-5-cyclohexyl-1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate

ethyl (2S,5R)-5-cyclohexyl-1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate (PubChem CID 51359195) has the molecular formula C25H28N2O6S and a molecular weight of 484.57 g/mol. Its IUPAC name is ethyl (2S,5R)-5-cyclohexyl-1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S,5R)-5-cyclohexyl-1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
PubChem CID51359195
Molecular FormulaC25H28N2O6S
Molecular Weight484.57 g/mol
Exact Mass484.17
IUPAC Nameethyl (2S,5R)-5-cyclohexyl-1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=C[C@@H](C2CCCCC2)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1
InChIInChI=1S/C25H28N2O6S/c1-2-33-25(28)22-17-23(18-9-5-3-6-10-18)26(24(22)19-11-7-4-8-12-19)34(31,32)21-15-13-20(14-16-21)27(29)30/h4,7-8,11-18,23-24H,2-3,5-6,9-10H2,1H3/t23-,24-/m0/s1
InChIKeyLHCBSTHQLLODDR-ZEQRLZLVSA-N
XLogP4.78
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,5R)-5-cyclohexyl-1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of ethyl (2S,5R)-5-cyclohexyl-1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate (CID 51359195) is ethyl (2S,5R)-5-cyclohexyl-1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for ethyl (2S,5R)-5-cyclohexyl-1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for ethyl (2S,5R)-5-cyclohexyl-1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate is CCOC(=O)C1=C[C@@H](C2CCCCC2)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1.
What is the InChIKey of ethyl (2S,5R)-5-cyclohexyl-1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is LHCBSTHQLLODDR-ZEQRLZLVSA-N. The full InChI is InChI=1S/C25H28N2O6S/c1-2-33-25(28)22-17-23(18-9-5-3-6-10-18)26(24(22)19-11-7-4-8-12-19)34(31,32)21-15-13-20(14-16-21)27(29)30/h4,7-8,11-18,23-24H,2-3,5-6,9-10H2,1H3/t23-,24-/m0/s1.
What are the key properties of ethyl (2S,5R)-5-cyclohexyl-1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate?
ethyl (2S,5R)-5-cyclohexyl-1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate has a molecular weight of 484.57 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,5R)-5-cyclohexyl-1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 51359195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).