ethyl (Z)-2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoate

C19H18N2O4S — CID 110191958

IUPACethyl (Z)-2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C19H18N2O4S/c1-3-25-19(22)17(13-20)18(15-7-5-4-6-8-15)21-26(23,24)16-11-9-14(2)10-12-16/h4-12,21H,3H2,1-2H3/b18-17-
InChIKeyMGXOOBPCMHKLMK-ZCXUNETKSA-N
MW370.43 g/mol
LogP2.77
Rot. Bonds6

About ethyl (Z)-2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoate

ethyl (Z)-2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoate (PubChem CID 110191958) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is ethyl (Z)-2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoate
PubChem CID110191958
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Nameethyl (Z)-2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C19H18N2O4S/c1-3-25-19(22)17(13-20)18(15-7-5-4-6-8-15)21-26(23,24)16-11-9-14(2)10-12-16/h4-12,21H,3H2,1-2H3/b18-17-
InChIKeyMGXOOBPCMHKLMK-ZCXUNETKSA-N
XLogP2.77
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-methylsulfanylprop-2-enoate
CID 4653028
ethyl (Z)-2-cyano-3-(methylamino)-3-phenylprop-2-enoate
CID 10823341
ethyl (E)-3-[(4-methylphenyl)sulfonylamino]-2-phenylbut-2-enoate
CID 101155557
(Z)-3-amino-2-cyano-N-(4-methylphenyl)sulfonyl-3-phenylprop-2-enethioamide
CID 135050887
[3-[[(E)-2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoyl]amino]phenyl] 2-methylprop-2-enoate
CID 67580802
2-cyano-3,3-diphenylprop-2-enoic acid;ethyl 2-cyano-3,3-diphenylprop-2-enoate
CID 157233929
4-methyl-N-(1-phenylethenyl)benzenesulfonamide
CID 11471299
lithium;hydride;N-(4-methylphenyl)sulfonylbenzamide
CID 173095463
N-(benzenesulfonyl)-N'-(4-methylphenyl)sulfonylpropanediamide
CID 135051885
ethyl 3,3-dianilino-2-cyanoprop-2-enoate
CID 4184805
2-methylbutyl (Z)-2-cyano-3-(4-methylphenyl)-3-phenylprop-2-enoate
CID 58021157
ethyl (E)-3-benzamido-2-cyano-3-methylsulfanylprop-2-enoate
CID 166593676

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoate?
The IUPAC name of ethyl (Z)-2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoate (CID 110191958) is ethyl (Z)-2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoate?
The canonical SMILES for ethyl (Z)-2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoate is CCOC(=O)/C(C#N)=C(\NS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of ethyl (Z)-2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoate?
The InChIKey is MGXOOBPCMHKLMK-ZCXUNETKSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-3-25-19(22)17(13-20)18(15-7-5-4-6-8-15)21-26(23,24)16-11-9-14(2)10-12-16/h4-12,21H,3H2,1-2H3/b18-17-.
What are the key properties of ethyl (Z)-2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoate?
ethyl (Z)-2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoate has a molecular weight of 370.43 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoate is sourced from PubChem (CID 110191958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).