methyl (E)-3-(furan-2-yl)-2-[[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]prop-2-enoate

C19H19NO5S — CID 164667766

IUPACmethyl (E)-3-(furan-2-yl)-2-[[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]prop-2-enoate
SMILESC#CCN(C/C(=C\c1ccco1)C(=O)OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H19NO5S/c1-4-11-20(26(22,23)18-9-7-15(2)8-10-18)14-16(19(21)24-3)13-17-6-5-12-25-17/h1,5-10,12-13H,11,14H2,2-3H3/b16-13+
InChIKeyOERORTLDEIOQPD-DTQAZKPQSA-N
MW373.43 g/mol
LogP2.47
Rot. Bonds7

About methyl (E)-3-(furan-2-yl)-2-[[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]prop-2-enoate

methyl (E)-3-(furan-2-yl)-2-[[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]prop-2-enoate (PubChem CID 164667766) has the molecular formula C19H19NO5S and a molecular weight of 373.43 g/mol. Its IUPAC name is methyl (E)-3-(furan-2-yl)-2-[[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(furan-2-yl)-2-[[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]prop-2-enoate
PubChem CID164667766
Molecular FormulaC19H19NO5S
Molecular Weight373.43 g/mol
Exact Mass373.10
IUPAC Namemethyl (E)-3-(furan-2-yl)-2-[[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]prop-2-enoate
SMILESC#CCN(C/C(=C\c1ccco1)C(=O)OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H19NO5S/c1-4-11-20(26(22,23)18-9-7-15(2)8-10-18)14-16(19(21)24-3)13-17-6-5-12-25-17/h1,5-10,12-13H,11,14H2,2-3H3/b16-13+
InChIKeyOERORTLDEIOQPD-DTQAZKPQSA-N
XLogP2.47
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 5467940
2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-furan-2-ylmethylideneamino]acetamide
CID 126069386
4-methyl-N-(5-oxohex-2-ynyl)-N-prop-2-ynylbenzenesulfonamide
CID 102243154
N-(furan-2-ylmethylideneamino)-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 3130105
N-[(4-methoxyphenyl)methyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide
CID 24806524
2-[(4-methylsulfonylphenyl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79272293
N-(2,3-dihydroxypropyl)-4-methyl-N-prop-2-ynylbenzenesulfonamide
CID 135038237
3-ethoxycarbonyl-4-(furan-2-yl)but-3-enoic acid
CID 71362609
ethyl (Z)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 5337852
N-[4-(diethylsulfamoyl)phenyl]-3-(furan-2-yl)-2-phenylprop-2-enamide
CID 1284903
4-methyl-N-(6-oxohex-2-ynyl)-N-prop-2-ynylbenzenesulfonamide
CID 42599302
N-(3-ethoxy-2-hydroxypropyl)-4-methyl-N-prop-2-ynylbenzenesulfonamide
CID 102326688

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(furan-2-yl)-2-[[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-(furan-2-yl)-2-[[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]prop-2-enoate (CID 164667766) is methyl (E)-3-(furan-2-yl)-2-[[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(furan-2-yl)-2-[[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-(furan-2-yl)-2-[[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]prop-2-enoate is C#CCN(C/C(=C\c1ccco1)C(=O)OC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (E)-3-(furan-2-yl)-2-[[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]prop-2-enoate?
The InChIKey is OERORTLDEIOQPD-DTQAZKPQSA-N. The full InChI is InChI=1S/C19H19NO5S/c1-4-11-20(26(22,23)18-9-7-15(2)8-10-18)14-16(19(21)24-3)13-17-6-5-12-25-17/h1,5-10,12-13H,11,14H2,2-3H3/b16-13+.
What are the key properties of methyl (E)-3-(furan-2-yl)-2-[[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]prop-2-enoate?
methyl (E)-3-(furan-2-yl)-2-[[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]prop-2-enoate has a molecular weight of 373.43 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(furan-2-yl)-2-[[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]prop-2-enoate is sourced from PubChem (CID 164667766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).