ethyl (E)-3-[(4-methylphenyl)sulfonylamino]-2-phenylbut-2-enoate

C19H21NO4S — CID 101155557

IUPACethyl (E)-3-[(4-methylphenyl)sulfonylamino]-2-phenylbut-2-enoate
SMILESCCOC(=O)/C(=C(\C)NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C19H21NO4S/c1-4-24-19(21)18(16-8-6-5-7-9-16)15(3)20-25(22,23)17-12-10-14(2)11-13-17/h5-13,20H,4H2,1-3H3/b18-15+
InChIKeyNVFNPODMGCLSGQ-OBGWFSINSA-N
MW359.45 g/mol
LogP3.27
Rot. Bonds6

About ethyl (E)-3-[(4-methylphenyl)sulfonylamino]-2-phenylbut-2-enoate

ethyl (E)-3-[(4-methylphenyl)sulfonylamino]-2-phenylbut-2-enoate (PubChem CID 101155557) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is ethyl (E)-3-[(4-methylphenyl)sulfonylamino]-2-phenylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(4-methylphenyl)sulfonylamino]-2-phenylbut-2-enoate
PubChem CID101155557
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Nameethyl (E)-3-[(4-methylphenyl)sulfonylamino]-2-phenylbut-2-enoate
SMILESCCOC(=O)/C(=C(\C)NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C19H21NO4S/c1-4-24-19(21)18(16-8-6-5-7-9-16)15(3)20-25(22,23)17-12-10-14(2)11-13-17/h5-13,20H,4H2,1-3H3/b18-15+
InChIKeyNVFNPODMGCLSGQ-OBGWFSINSA-N
XLogP3.27
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoate
CID 110191958
N-(benzenesulfonyl)-N'-(4-methylphenyl)sulfonylpropanediamide
CID 135051885
ethyl (Z)-2,3-bis(4-methylphenyl)-3-phenylprop-2-enoate
CID 177397823
ethyl (E)-3-acetamido-2-(4-methylphenyl)-3-phenylprop-2-enoate
CID 42638338
ethyl 3-hydroxy-2-phenylbut-2-enoate
CID 138115443
lithium;hydride;N-(4-methylphenyl)sulfonylbenzamide
CID 173095463
ethyl 2,3-diphenylbut-2-enoate
CID 175493323
ethyl (Z)-3-amino-3-(4-methylsulfonylphenyl)-2-phenylprop-2-enoate
CID 142816161
4-methyl-N-(1-phenylethenyl)benzenesulfonamide
CID 11471299
ethyl 3,3-dichloro-2-phenylprop-2-enoate
CID 121217995
ethyl 2-isoquinolin-2-ium-2-yl-3-[(4-methylphenyl)sulfonylamino]-3-methylsulfanylprop-2-enoate
CID 135052313
ethyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-phenylmethyl]prop-2-enoate
CID 13360721

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(4-methylphenyl)sulfonylamino]-2-phenylbut-2-enoate?
The IUPAC name of ethyl (E)-3-[(4-methylphenyl)sulfonylamino]-2-phenylbut-2-enoate (CID 101155557) is ethyl (E)-3-[(4-methylphenyl)sulfonylamino]-2-phenylbut-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(4-methylphenyl)sulfonylamino]-2-phenylbut-2-enoate?
The canonical SMILES for ethyl (E)-3-[(4-methylphenyl)sulfonylamino]-2-phenylbut-2-enoate is CCOC(=O)/C(=C(\C)NS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of ethyl (E)-3-[(4-methylphenyl)sulfonylamino]-2-phenylbut-2-enoate?
The InChIKey is NVFNPODMGCLSGQ-OBGWFSINSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-4-24-19(21)18(16-8-6-5-7-9-16)15(3)20-25(22,23)17-12-10-14(2)11-13-17/h5-13,20H,4H2,1-3H3/b18-15+.
What are the key properties of ethyl (E)-3-[(4-methylphenyl)sulfonylamino]-2-phenylbut-2-enoate?
ethyl (E)-3-[(4-methylphenyl)sulfonylamino]-2-phenylbut-2-enoate has a molecular weight of 359.45 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(4-methylphenyl)sulfonylamino]-2-phenylbut-2-enoate is sourced from PubChem (CID 101155557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).