[3-[[(E)-2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoyl]amino]phenyl] 2-methylprop-2-enoate

C27H23N3O5S — CID 67580802

IUPAC[3-[[(E)-2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoyl]amino]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cccc(NC(=O)/C(C#N)=C(/NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)c1
InChIInChI=1S/C27H23N3O5S/c1-18(2)27(32)35-22-11-7-10-21(16-22)29-26(31)24(17-28)25(20-8-5-4-6-9-20)30-36(33,34)23-14-12-19(3)13-15-23/h4-16,30H,1H2,2-3H3,(H,29,31)/b25-24+
InChIKeyYZALGIIBMMPNOW-OCOZRVBESA-N
MW501.56 g/mol
LogP4.33
Rot. Bonds8

About [3-[[(E)-2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoyl]amino]phenyl] 2-methylprop-2-enoate

[3-[[(E)-2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoyl]amino]phenyl] 2-methylprop-2-enoate (PubChem CID 67580802) has the molecular formula C27H23N3O5S and a molecular weight of 501.56 g/mol. Its IUPAC name is [3-[[(E)-2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoyl]amino]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[[(E)-2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoyl]amino]phenyl] 2-methylprop-2-enoate
PubChem CID67580802
Molecular FormulaC27H23N3O5S
Molecular Weight501.56 g/mol
Exact Mass501.14
IUPAC Name[3-[[(E)-2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoyl]amino]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cccc(NC(=O)/C(C#N)=C(/NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)c1
InChIInChI=1S/C27H23N3O5S/c1-18(2)27(32)35-22-11-7-10-21(16-22)29-26(31)24(17-28)25(20-8-5-4-6-9-20)30-36(33,34)23-14-12-19(3)13-15-23/h4-16,30H,1H2,2-3H3,(H,29,31)/b25-24+
InChIKeyYZALGIIBMMPNOW-OCOZRVBESA-N
XLogP4.33
TPSA125.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoate
CID 110191958
[3-[(2-cyanoacetyl)amino]phenyl] 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 67650306
4-methyl-N-(1-phenylethenyl)benzenesulfonamide
CID 11471299
phenyl 3-[(4-methylphenyl)sulfonylamino]benzoate
CID 71676330
(Z)-3-amino-2-cyano-N-(4-methylphenyl)sulfonyl-3-phenylprop-2-enethioamide
CID 135050887
2-methyl-N-(4-methylphenyl)sulfonylprop-2-enamide;[4-[(4-methylphenyl)sulfonylsulfamoyl]phenyl] 2-methylprop-2-enoate;[4-(methylsulfonylsulfamoyl)phenyl] 2-methylprop-2-enoate
CID 161364491
[3-[[3-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536597
benzyl 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 22564869
(2-chlorophenyl) 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 22564866
2-(2-methylprop-2-enoyloxy)benzoic acid;3-(2-methylprop-2-enoyloxy)benzoic acid
CID 118071852
2-[(3-methoxyphenyl)hydrazinylidene]-N,N'-bis-(4-methylphenyl)sulfonylpropanediamide
CID 4873322
1-[3-(benzenesulfonamido)phenyl]-3-(4-methylphenyl)sulfonylurea
CID 146591354

Frequently Asked Questions

What is the IUPAC name of [3-[[(E)-2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoyl]amino]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[[(E)-2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoyl]amino]phenyl] 2-methylprop-2-enoate (CID 67580802) is [3-[[(E)-2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoyl]amino]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[[(E)-2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoyl]amino]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[[(E)-2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoyl]amino]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1cccc(NC(=O)/C(C#N)=C(/NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)c1.
What is the InChIKey of [3-[[(E)-2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoyl]amino]phenyl] 2-methylprop-2-enoate?
The InChIKey is YZALGIIBMMPNOW-OCOZRVBESA-N. The full InChI is InChI=1S/C27H23N3O5S/c1-18(2)27(32)35-22-11-7-10-21(16-22)29-26(31)24(17-28)25(20-8-5-4-6-9-20)30-36(33,34)23-14-12-19(3)13-15-23/h4-16,30H,1H2,2-3H3,(H,29,31)/b25-24+.
What are the key properties of [3-[[(E)-2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoyl]amino]phenyl] 2-methylprop-2-enoate?
[3-[[(E)-2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoyl]amino]phenyl] 2-methylprop-2-enoate has a molecular weight of 501.56 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(E)-2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoyl]amino]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 67580802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).