ethyl (E)-3-[(2S,4R)-1-(4-chlorophenyl)sulfonyl-4-[(4-chlorophenyl)sulfonylamino]pyrrolidin-2-yl]prop-2-enoate

C21H22Cl2N2O6S2 — CID 67863392

IUPACethyl (E)-3-[(2S,4R)-1-(4-chlorophenyl)sulfonyl-4-[(4-chlorophenyl)sulfonylamino]pyrrolidin-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@@H]1C[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)CN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H22Cl2N2O6S2/c1-2-31-21(26)12-7-18-13-17(24-32(27,28)19-8-3-15(22)4-9-19)14-25(18)33(29,30)20-10-5-16(23)6-11-20/h3-12,17-18,24H,2,13-14H2,1H3/b12-7+/t17-,18-/m1/s1
InChIKeyRMUVREJJVCSIJP-KYIQILLBSA-N
MW533.46 g/mol
LogP3.22
Rot. Bonds8

About ethyl (E)-3-[(2S,4R)-1-(4-chlorophenyl)sulfonyl-4-[(4-chlorophenyl)sulfonylamino]pyrrolidin-2-yl]prop-2-enoate

ethyl (E)-3-[(2S,4R)-1-(4-chlorophenyl)sulfonyl-4-[(4-chlorophenyl)sulfonylamino]pyrrolidin-2-yl]prop-2-enoate (PubChem CID 67863392) has the molecular formula C21H22Cl2N2O6S2 and a molecular weight of 533.46 g/mol. Its IUPAC name is ethyl (E)-3-[(2S,4R)-1-(4-chlorophenyl)sulfonyl-4-[(4-chlorophenyl)sulfonylamino]pyrrolidin-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(2S,4R)-1-(4-chlorophenyl)sulfonyl-4-[(4-chlorophenyl)sulfonylamino]pyrrolidin-2-yl]prop-2-enoate
PubChem CID67863392
Molecular FormulaC21H22Cl2N2O6S2
Molecular Weight533.46 g/mol
Exact Mass532.03
IUPAC Nameethyl (E)-3-[(2S,4R)-1-(4-chlorophenyl)sulfonyl-4-[(4-chlorophenyl)sulfonylamino]pyrrolidin-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@@H]1C[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)CN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H22Cl2N2O6S2/c1-2-31-21(26)12-7-18-13-17(24-32(27,28)19-8-3-15(22)4-9-19)14-25(18)33(29,30)20-10-5-16(23)6-11-20/h3-12,17-18,24H,2,13-14H2,1H3/b12-7+/t17-,18-/m1/s1
InChIKeyRMUVREJJVCSIJP-KYIQILLBSA-N
XLogP3.22
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.46
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (E)-3-[(2S,4R)-1-(4-chlorophenyl)sulfonyl-4-[(4-chlorophenyl)sulfonylamino]pyrrolidin-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(2S,4R)-1-(4-chlorophenyl)sulfonyl-4-[(4-chlorophenyl)sulfonylamino]pyrrolidin-2-yl]prop-2-enoate (CID 67863392) is ethyl (E)-3-[(2S,4R)-1-(4-chlorophenyl)sulfonyl-4-[(4-chlorophenyl)sulfonylamino]pyrrolidin-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(2S,4R)-1-(4-chlorophenyl)sulfonyl-4-[(4-chlorophenyl)sulfonylamino]pyrrolidin-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(2S,4R)-1-(4-chlorophenyl)sulfonyl-4-[(4-chlorophenyl)sulfonylamino]pyrrolidin-2-yl]prop-2-enoate is CCOC(=O)/C=C/[C@@H]1C[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)CN1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl (E)-3-[(2S,4R)-1-(4-chlorophenyl)sulfonyl-4-[(4-chlorophenyl)sulfonylamino]pyrrolidin-2-yl]prop-2-enoate?
The InChIKey is RMUVREJJVCSIJP-KYIQILLBSA-N. The full InChI is InChI=1S/C21H22Cl2N2O6S2/c1-2-31-21(26)12-7-18-13-17(24-32(27,28)19-8-3-15(22)4-9-19)14-25(18)33(29,30)20-10-5-16(23)6-11-20/h3-12,17-18,24H,2,13-14H2,1H3/b12-7+/t17-,18-/m1/s1.
What are the key properties of ethyl (E)-3-[(2S,4R)-1-(4-chlorophenyl)sulfonyl-4-[(4-chlorophenyl)sulfonylamino]pyrrolidin-2-yl]prop-2-enoate?
ethyl (E)-3-[(2S,4R)-1-(4-chlorophenyl)sulfonyl-4-[(4-chlorophenyl)sulfonylamino]pyrrolidin-2-yl]prop-2-enoate has a molecular weight of 533.46 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(2S,4R)-1-(4-chlorophenyl)sulfonyl-4-[(4-chlorophenyl)sulfonylamino]pyrrolidin-2-yl]prop-2-enoate is sourced from PubChem (CID 67863392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).