ethyl (E)-3-[(4-methylphenyl)sulfonyl-(3-phenylprop-2-ynyl)amino]but-2-enoate

C22H23NO4S — CID 135072950

IUPACethyl (E)-3-[(4-methylphenyl)sulfonyl-(3-phenylprop-2-ynyl)amino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)N(CC#Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H23NO4S/c1-4-27-22(24)17-19(3)23(16-8-11-20-9-6-5-7-10-20)28(25,26)21-14-12-18(2)13-15-21/h5-7,9-10,12-15,17H,4,16H2,1-3H3/b19-17+
InChIKeyNEHSLKZPAWPEEC-HTXNQAPBSA-N
MW397.50 g/mol
LogP3.50
Rot. Bonds6

About ethyl (E)-3-[(4-methylphenyl)sulfonyl-(3-phenylprop-2-ynyl)amino]but-2-enoate

ethyl (E)-3-[(4-methylphenyl)sulfonyl-(3-phenylprop-2-ynyl)amino]but-2-enoate (PubChem CID 135072950) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is ethyl (E)-3-[(4-methylphenyl)sulfonyl-(3-phenylprop-2-ynyl)amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(4-methylphenyl)sulfonyl-(3-phenylprop-2-ynyl)amino]but-2-enoate
PubChem CID135072950
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Nameethyl (E)-3-[(4-methylphenyl)sulfonyl-(3-phenylprop-2-ynyl)amino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)N(CC#Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H23NO4S/c1-4-27-22(24)17-19(3)23(16-8-11-20-9-6-5-7-10-20)28(25,26)21-14-12-18(2)13-15-21/h5-7,9-10,12-15,17H,4,16H2,1-3H3/b19-17+
InChIKeyNEHSLKZPAWPEEC-HTXNQAPBSA-N
XLogP3.50
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.50
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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Related Compounds

cyanomethyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 2490089
ethyl 1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 51359192
[(E)-1-ethoxy-3-(methylamino)-1-oxobut-2-en-2-yl]-phenyliodanium;4-methylbenzenesulfonate
CID 11466481
ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-4-phenylazetidin-2-ylidene]acetate
CID 101269451
2,2,2-trifluoroethyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 2404623
methyl (Z)-2-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoate
CID 5706322
methyl 2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridine-6-carboxylate
CID 10860730
ethyl (Z)-2-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoate
CID 11100043
methyl (2E)-2-[1-(4-methylphenyl)sulfonyl-5-phenyl-2,6-dihydropyridin-3-ylidene]acetate
CID 11199945
methyl (2E)-2-[5-methyl-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridin-3-ylidene]acetate
CID 11347806
methyl (2Z)-2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]acetate
CID 11485902
methyl (2E)-2-[5-methyl-1-(4-methylphenyl)sulfonyl-2,4-dihydropyridin-3-ylidene]acetate
CID 11738748

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(4-methylphenyl)sulfonyl-(3-phenylprop-2-ynyl)amino]but-2-enoate?
The IUPAC name of ethyl (E)-3-[(4-methylphenyl)sulfonyl-(3-phenylprop-2-ynyl)amino]but-2-enoate (CID 135072950) is ethyl (E)-3-[(4-methylphenyl)sulfonyl-(3-phenylprop-2-ynyl)amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(4-methylphenyl)sulfonyl-(3-phenylprop-2-ynyl)amino]but-2-enoate?
The canonical SMILES for ethyl (E)-3-[(4-methylphenyl)sulfonyl-(3-phenylprop-2-ynyl)amino]but-2-enoate is CCOC(=O)/C=C(\C)N(CC#Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (E)-3-[(4-methylphenyl)sulfonyl-(3-phenylprop-2-ynyl)amino]but-2-enoate?
The InChIKey is NEHSLKZPAWPEEC-HTXNQAPBSA-N. The full InChI is InChI=1S/C22H23NO4S/c1-4-27-22(24)17-19(3)23(16-8-11-20-9-6-5-7-10-20)28(25,26)21-14-12-18(2)13-15-21/h5-7,9-10,12-15,17H,4,16H2,1-3H3/b19-17+.
What are the key properties of ethyl (E)-3-[(4-methylphenyl)sulfonyl-(3-phenylprop-2-ynyl)amino]but-2-enoate?
ethyl (E)-3-[(4-methylphenyl)sulfonyl-(3-phenylprop-2-ynyl)amino]but-2-enoate has a molecular weight of 397.50 g/mol, XLogP of 3.50, 6 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-(3-phenylprop-2-ynyl)amino]but-2-enoate is sourced from PubChem (CID 135072950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).