ethyl 2-[(2S,3R)-5-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrol-2-yl]prop-2-enoate

C28H26ClNO4S — CID 53231121

IUPACethyl 2-[(2S,3R)-5-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrol-2-yl]prop-2-enoate
SMILESC=C(C(=O)OCC)[C@@H]1[C@@H](c2ccccc2)C=C(c2ccc(Cl)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H26ClNO4S/c1-4-34-28(31)20(3)27-25(21-8-6-5-7-9-21)18-26(22-12-14-23(29)15-13-22)30(27)35(32,33)24-16-10-19(2)11-17-24/h5-18,25,27H,3-4H2,1-2H3/t25-,27-/m1/s1
InChIKeyDNAFWBWSPLBXAS-XNMGPUDCSA-N
MW508.04 g/mol
LogP5.97
Rot. Bonds7

About ethyl 2-[(2S,3R)-5-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrol-2-yl]prop-2-enoate

ethyl 2-[(2S,3R)-5-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrol-2-yl]prop-2-enoate (PubChem CID 53231121) has the molecular formula C28H26ClNO4S and a molecular weight of 508.04 g/mol. Its IUPAC name is ethyl 2-[(2S,3R)-5-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrol-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(2S,3R)-5-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrol-2-yl]prop-2-enoate
PubChem CID53231121
Molecular FormulaC28H26ClNO4S
Molecular Weight508.04 g/mol
Exact Mass507.13
IUPAC Nameethyl 2-[(2S,3R)-5-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrol-2-yl]prop-2-enoate
SMILESC=C(C(=O)OCC)[C@@H]1[C@@H](c2ccccc2)C=C(c2ccc(Cl)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H26ClNO4S/c1-4-34-28(31)20(3)27-25(21-8-6-5-7-9-21)18-26(22-12-14-23(29)15-13-22)30(27)35(32,33)24-16-10-19(2)11-17-24/h5-18,25,27H,3-4H2,1-2H3/t25-,27-/m1/s1
InChIKeyDNAFWBWSPLBXAS-XNMGPUDCSA-N
XLogP5.97
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.04
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,3R)-5-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrol-2-yl]prop-2-enoate?
The IUPAC name of ethyl 2-[(2S,3R)-5-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrol-2-yl]prop-2-enoate (CID 53231121) is ethyl 2-[(2S,3R)-5-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrol-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(2S,3R)-5-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrol-2-yl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(2S,3R)-5-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrol-2-yl]prop-2-enoate is C=C(C(=O)OCC)[C@@H]1[C@@H](c2ccccc2)C=C(c2ccc(Cl)cc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[(2S,3R)-5-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrol-2-yl]prop-2-enoate?
The InChIKey is DNAFWBWSPLBXAS-XNMGPUDCSA-N. The full InChI is InChI=1S/C28H26ClNO4S/c1-4-34-28(31)20(3)27-25(21-8-6-5-7-9-21)18-26(22-12-14-23(29)15-13-22)30(27)35(32,33)24-16-10-19(2)11-17-24/h5-18,25,27H,3-4H2,1-2H3/t25-,27-/m1/s1.
What are the key properties of ethyl 2-[(2S,3R)-5-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrol-2-yl]prop-2-enoate?
ethyl 2-[(2S,3R)-5-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrol-2-yl]prop-2-enoate has a molecular weight of 508.04 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,3R)-5-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrol-2-yl]prop-2-enoate is sourced from PubChem (CID 53231121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).