ethyl (E)-3-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]-3-phenylprop-2-enoate

C21H21NO4S — CID 135072483

IUPACethyl (E)-3-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]-3-phenylprop-2-enoate
SMILESC#CCN(/C(=C/C(=O)OCC)c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H21NO4S/c1-4-15-22(27(24,25)19-13-11-17(3)12-14-19)20(16-21(23)26-5-2)18-9-7-6-8-10-18/h1,6-14,16H,5,15H2,2-3H3/b20-16+
InChIKeyBMEFANBWTJHQFX-CAPFRKAQSA-N
MW383.47 g/mol
LogP3.22
Rot. Bonds7

About ethyl (E)-3-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]-3-phenylprop-2-enoate

ethyl (E)-3-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]-3-phenylprop-2-enoate (PubChem CID 135072483) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is ethyl (E)-3-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]-3-phenylprop-2-enoate
PubChem CID135072483
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Nameethyl (E)-3-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]-3-phenylprop-2-enoate
SMILESC#CCN(/C(=C/C(=O)OCC)c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H21NO4S/c1-4-15-22(27(24,25)19-13-11-17(3)12-14-19)20(16-21(23)26-5-2)18-9-7-6-8-10-18/h1,6-14,16H,5,15H2,2-3H3/b20-16+
InChIKeyBMEFANBWTJHQFX-CAPFRKAQSA-N
XLogP3.22
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]-3-phenylprop-2-enoate?
The IUPAC name of ethyl (E)-3-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]-3-phenylprop-2-enoate (CID 135072483) is ethyl (E)-3-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]-3-phenylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]-3-phenylprop-2-enoate is C#CCN(/C(=C/C(=O)OCC)c1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (E)-3-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]-3-phenylprop-2-enoate?
The InChIKey is BMEFANBWTJHQFX-CAPFRKAQSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-4-15-22(27(24,25)19-13-11-17(3)12-14-19)20(16-21(23)26-5-2)18-9-7-6-8-10-18/h1,6-14,16H,5,15H2,2-3H3/b20-16+.
What are the key properties of ethyl (E)-3-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]-3-phenylprop-2-enoate?
ethyl (E)-3-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]-3-phenylprop-2-enoate has a molecular weight of 383.47 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]-3-phenylprop-2-enoate is sourced from PubChem (CID 135072483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).