ethyl 2-[4-[(3S,4R)-1-[2-[4-(4-chlorophenoxy)anilino]-2-oxoacetyl]-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]pyrrolidin-3-yl]oxyphenyl]ethanesulfonate

C38H39ClN2O11S2 — CID 155565389

IUPACethyl 2-[4-[(3S,4R)-1-[2-[4-(4-chlorophenoxy)anilino]-2-oxoacetyl]-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]pyrrolidin-3-yl]oxyphenyl]ethanesulfonate
SMILESCCOS(=O)(=O)/C=C/c1ccc(O[C@@H]2CN(C(=O)C(=O)Nc3ccc(Oc4ccc(Cl)cc4)cc3)C[C@@H]2Oc2ccc(CCS(=O)(=O)OCC)cc2)cc1
InChIInChI=1S/C38H39ClN2O11S2/c1-3-48-53(44,45)23-21-27-5-13-33(14-6-27)51-35-25-41(26-36(35)52-34-15-7-28(8-16-34)22-24-54(46,47)49-4-2)38(43)37(42)40-30-11-19-32(20-12-30)50-31-17-9-29(39)10-18-31/h5-21,23,35-36H,3-4,22,24-26H2,1-2H3,(H,40,42)/b23-21+/t35-,36+/m1/s1
InChIKeyUUWPXIMFBFLAMX-YXAPQHGCSA-N
MW799.32 g/mol
LogP6.05
Rot. Bonds16

About ethyl 2-[4-[(3S,4R)-1-[2-[4-(4-chlorophenoxy)anilino]-2-oxoacetyl]-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]pyrrolidin-3-yl]oxyphenyl]ethanesulfonate

ethyl 2-[4-[(3S,4R)-1-[2-[4-(4-chlorophenoxy)anilino]-2-oxoacetyl]-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]pyrrolidin-3-yl]oxyphenyl]ethanesulfonate (PubChem CID 155565389) has the molecular formula C38H39ClN2O11S2 and a molecular weight of 799.32 g/mol. Its IUPAC name is ethyl 2-[4-[(3S,4R)-1-[2-[4-(4-chlorophenoxy)anilino]-2-oxoacetyl]-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]pyrrolidin-3-yl]oxyphenyl]ethanesulfonate.

Molecular Properties

Compound Nameethyl 2-[4-[(3S,4R)-1-[2-[4-(4-chlorophenoxy)anilino]-2-oxoacetyl]-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]pyrrolidin-3-yl]oxyphenyl]ethanesulfonate
PubChem CID155565389
Molecular FormulaC38H39ClN2O11S2
Molecular Weight799.32 g/mol
Exact Mass798.17
IUPAC Nameethyl 2-[4-[(3S,4R)-1-[2-[4-(4-chlorophenoxy)anilino]-2-oxoacetyl]-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]pyrrolidin-3-yl]oxyphenyl]ethanesulfonate
SMILESCCOS(=O)(=O)/C=C/c1ccc(O[C@@H]2CN(C(=O)C(=O)Nc3ccc(Oc4ccc(Cl)cc4)cc3)C[C@@H]2Oc2ccc(CCS(=O)(=O)OCC)cc2)cc1
InChIInChI=1S/C38H39ClN2O11S2/c1-3-48-53(44,45)23-21-27-5-13-33(14-6-27)51-35-25-41(26-36(35)52-34-15-7-28(8-16-34)22-24-54(46,47)49-4-2)38(43)37(42)40-30-11-19-32(20-12-30)50-31-17-9-29(39)10-18-31/h5-21,23,35-36H,3-4,22,24-26H2,1-2H3,(H,40,42)/b23-21+/t35-,36+/m1/s1
InChIKeyUUWPXIMFBFLAMX-YXAPQHGCSA-N
XLogP6.05
TPSA163.84 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.32
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze ethyl 2-[4-[(3S,4R)-1-[2-[4-(4-chlorophenoxy)anilino]-2-oxoacetyl]-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]pyrrolidin-3-yl]oxyphenyl]ethanesulfonate with MolForge

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Related Compounds

ethyl 2-[4-[(3R,4R)-1-[2-[4-(4-bromophenoxy)anilino]-2-oxoacetyl]-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]pyrrolidin-3-yl]oxyphenyl]ethanesulfonate
CID 155534973
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N-(4-chlorophenyl)-3-(4-ethoxyphenyl)prop-2-enamide
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ethyl 2-[3-chloro-4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]amino]phenoxy]phenyl]acetate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(3S,4R)-1-[2-[4-(4-chlorophenoxy)anilino]-2-oxoacetyl]-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]pyrrolidin-3-yl]oxyphenyl]ethanesulfonate?
The IUPAC name of ethyl 2-[4-[(3S,4R)-1-[2-[4-(4-chlorophenoxy)anilino]-2-oxoacetyl]-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]pyrrolidin-3-yl]oxyphenyl]ethanesulfonate (CID 155565389) is ethyl 2-[4-[(3S,4R)-1-[2-[4-(4-chlorophenoxy)anilino]-2-oxoacetyl]-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]pyrrolidin-3-yl]oxyphenyl]ethanesulfonate.
What is the SMILES notation for ethyl 2-[4-[(3S,4R)-1-[2-[4-(4-chlorophenoxy)anilino]-2-oxoacetyl]-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]pyrrolidin-3-yl]oxyphenyl]ethanesulfonate?
The canonical SMILES for ethyl 2-[4-[(3S,4R)-1-[2-[4-(4-chlorophenoxy)anilino]-2-oxoacetyl]-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]pyrrolidin-3-yl]oxyphenyl]ethanesulfonate is CCOS(=O)(=O)/C=C/c1ccc(O[C@@H]2CN(C(=O)C(=O)Nc3ccc(Oc4ccc(Cl)cc4)cc3)C[C@@H]2Oc2ccc(CCS(=O)(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[(3S,4R)-1-[2-[4-(4-chlorophenoxy)anilino]-2-oxoacetyl]-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]pyrrolidin-3-yl]oxyphenyl]ethanesulfonate?
The InChIKey is UUWPXIMFBFLAMX-YXAPQHGCSA-N. The full InChI is InChI=1S/C38H39ClN2O11S2/c1-3-48-53(44,45)23-21-27-5-13-33(14-6-27)51-35-25-41(26-36(35)52-34-15-7-28(8-16-34)22-24-54(46,47)49-4-2)38(43)37(42)40-30-11-19-32(20-12-30)50-31-17-9-29(39)10-18-31/h5-21,23,35-36H,3-4,22,24-26H2,1-2H3,(H,40,42)/b23-21+/t35-,36+/m1/s1.
What are the key properties of ethyl 2-[4-[(3S,4R)-1-[2-[4-(4-chlorophenoxy)anilino]-2-oxoacetyl]-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]pyrrolidin-3-yl]oxyphenyl]ethanesulfonate?
ethyl 2-[4-[(3S,4R)-1-[2-[4-(4-chlorophenoxy)anilino]-2-oxoacetyl]-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]pyrrolidin-3-yl]oxyphenyl]ethanesulfonate has a molecular weight of 799.32 g/mol, XLogP of 6.05, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(3S,4R)-1-[2-[4-(4-chlorophenoxy)anilino]-2-oxoacetyl]-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]pyrrolidin-3-yl]oxyphenyl]ethanesulfonate is sourced from PubChem (CID 155565389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).