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

C18H19NO4S — CID 134977307

IUPACethyl (E)-2-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoate
SMILESCCOC(=O)/C(=C\c1ccccc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H19NO4S/c1-3-23-18(20)17(13-15-7-5-4-6-8-15)19-24(21,22)16-11-9-14(2)10-12-16/h4-13,19H,3H2,1-2H3/b17-13+
InChIKeyDJQHWYCDSJITMM-GHRIWEEISA-N
MW345.42 g/mol
LogP2.88
Rot. Bonds6

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

ethyl (E)-2-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoate (PubChem CID 134977307) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is ethyl (E)-2-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoate
PubChem CID134977307
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Nameethyl (E)-2-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoate
SMILESCCOC(=O)/C(=C\c1ccccc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H19NO4S/c1-3-23-18(20)17(13-15-7-5-4-6-8-15)19-24(21,22)16-11-9-14(2)10-12-16/h4-13,19H,3H2,1-2H3/b17-13+
InChIKeyDJQHWYCDSJITMM-GHRIWEEISA-N
XLogP2.88
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.88
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoate?
The IUPAC name of ethyl (E)-2-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoate (CID 134977307) is ethyl (E)-2-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl (E)-2-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoate?
The canonical SMILES for ethyl (E)-2-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoate is CCOC(=O)/C(=C\c1ccccc1)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (E)-2-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoate?
The InChIKey is DJQHWYCDSJITMM-GHRIWEEISA-N. The full InChI is InChI=1S/C18H19NO4S/c1-3-23-18(20)17(13-15-7-5-4-6-8-15)19-24(21,22)16-11-9-14(2)10-12-16/h4-13,19H,3H2,1-2H3/b17-13+.
What are the key properties of ethyl (E)-2-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoate?
ethyl (E)-2-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoate has a molecular weight of 345.42 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoate is sourced from PubChem (CID 134977307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).