methyl (E)-3-[(2-methoxy-2-oxoethyl)-(4-methylphenyl)sulfonylamino]prop-2-enoate

C14H17NO6S — CID 122398667

IUPACmethyl (E)-3-[(2-methoxy-2-oxoethyl)-(4-methylphenyl)sulfonylamino]prop-2-enoate
SMILESCOC(=O)/C=C/N(CC(=O)OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H17NO6S/c1-11-4-6-12(7-5-11)22(18,19)15(10-14(17)21-3)9-8-13(16)20-2/h4-9H,10H2,1-3H3/b9-8+
InChIKeyHTTRBRAAOCLRTD-CMDGGOBGSA-N
MW327.36 g/mol
LogP0.85
Rot. Bonds6

About methyl (E)-3-[(2-methoxy-2-oxoethyl)-(4-methylphenyl)sulfonylamino]prop-2-enoate

methyl (E)-3-[(2-methoxy-2-oxoethyl)-(4-methylphenyl)sulfonylamino]prop-2-enoate (PubChem CID 122398667) has the molecular formula C14H17NO6S and a molecular weight of 327.36 g/mol. Its IUPAC name is methyl (E)-3-[(2-methoxy-2-oxoethyl)-(4-methylphenyl)sulfonylamino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(2-methoxy-2-oxoethyl)-(4-methylphenyl)sulfonylamino]prop-2-enoate
PubChem CID122398667
Molecular FormulaC14H17NO6S
Molecular Weight327.36 g/mol
Exact Mass327.08
IUPAC Namemethyl (E)-3-[(2-methoxy-2-oxoethyl)-(4-methylphenyl)sulfonylamino]prop-2-enoate
SMILESCOC(=O)/C=C/N(CC(=O)OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H17NO6S/c1-11-4-6-12(7-5-11)22(18,19)15(10-14(17)21-3)9-8-13(16)20-2/h4-9H,10H2,1-3H3/b9-8+
InChIKeyHTTRBRAAOCLRTD-CMDGGOBGSA-N
XLogP0.85
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]prop-2-enoate
CID 102471626
methyl (E)-3-[(4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]prop-2-enoate
CID 102471627
methyl 2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]acetate
CID 54942029
methyl (E)-3-[2-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]ethyl-(4-methylphenyl)sulfonylamino]prop-2-enoate
CID 102297270
methyl (E)-3-[2-[(2S,3S)-3-[(1S)-1-hydroxyethyl]oxiran-2-yl]ethyl-(4-methylphenyl)sulfonylamino]prop-2-enoate
CID 102297277
methyl (Z)-3-[[(E)-benzylideneamino]-(4-methylphenyl)sulfonylamino]prop-2-enoate
CID 162659948
methyl (E)-4-(4-methylphenyl)sulfonylbut-2-enoate
CID 10934043
methyl 2-(N-(4-bromophenyl)sulfonyl-4-methylanilino)acetate
CID 50889812
methyl (Z)-3-[[(E)-cyclohexen-1-ylmethylideneamino]-(4-methylphenyl)sulfonylamino]prop-2-enoate
CID 162648952
4-methyl-N-(4-methylphenyl)sulfonyl-N-(2-oxopropyl)benzenesulfonamide
CID 102235339
methyl (Z)-5-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoate
CID 10596129
methyl 2-[(4-aminophenyl)sulfonyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 62955213

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(2-methoxy-2-oxoethyl)-(4-methylphenyl)sulfonylamino]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(2-methoxy-2-oxoethyl)-(4-methylphenyl)sulfonylamino]prop-2-enoate (CID 122398667) is methyl (E)-3-[(2-methoxy-2-oxoethyl)-(4-methylphenyl)sulfonylamino]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(2-methoxy-2-oxoethyl)-(4-methylphenyl)sulfonylamino]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(2-methoxy-2-oxoethyl)-(4-methylphenyl)sulfonylamino]prop-2-enoate is COC(=O)/C=C/N(CC(=O)OC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (E)-3-[(2-methoxy-2-oxoethyl)-(4-methylphenyl)sulfonylamino]prop-2-enoate?
The InChIKey is HTTRBRAAOCLRTD-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H17NO6S/c1-11-4-6-12(7-5-11)22(18,19)15(10-14(17)21-3)9-8-13(16)20-2/h4-9H,10H2,1-3H3/b9-8+.
What are the key properties of methyl (E)-3-[(2-methoxy-2-oxoethyl)-(4-methylphenyl)sulfonylamino]prop-2-enoate?
methyl (E)-3-[(2-methoxy-2-oxoethyl)-(4-methylphenyl)sulfonylamino]prop-2-enoate has a molecular weight of 327.36 g/mol, XLogP of 0.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(2-methoxy-2-oxoethyl)-(4-methylphenyl)sulfonylamino]prop-2-enoate is sourced from PubChem (CID 122398667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).