methyl (Z)-3-[[(E)-benzylideneamino]-(4-methylphenyl)sulfonylamino]prop-2-enoate

C18H18N2O4S — CID 162659948

IUPACmethyl (Z)-3-[[(E)-benzylideneamino]-(4-methylphenyl)sulfonylamino]prop-2-enoate
SMILESCOC(=O)/C=C\N(/N=C/c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H18N2O4S/c1-15-8-10-17(11-9-15)25(22,23)20(13-12-18(21)24-2)19-14-16-6-4-3-5-7-16/h3-14H,1-2H3/b13-12-,19-14+
InChIKeyMBOPHKVQAOIPGI-KMCOKLRBSA-N
MW358.42 g/mol
LogP2.71
Rot. Bonds6

About methyl (Z)-3-[[(E)-benzylideneamino]-(4-methylphenyl)sulfonylamino]prop-2-enoate

methyl (Z)-3-[[(E)-benzylideneamino]-(4-methylphenyl)sulfonylamino]prop-2-enoate (PubChem CID 162659948) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is methyl (Z)-3-[[(E)-benzylideneamino]-(4-methylphenyl)sulfonylamino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[[(E)-benzylideneamino]-(4-methylphenyl)sulfonylamino]prop-2-enoate
PubChem CID162659948
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Namemethyl (Z)-3-[[(E)-benzylideneamino]-(4-methylphenyl)sulfonylamino]prop-2-enoate
SMILESCOC(=O)/C=C\N(/N=C/c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H18N2O4S/c1-15-8-10-17(11-9-15)25(22,23)20(13-12-18(21)24-2)19-14-16-6-4-3-5-7-16/h3-14H,1-2H3/b13-12-,19-14+
InChIKeyMBOPHKVQAOIPGI-KMCOKLRBSA-N
XLogP2.71
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-3-[[(E)-cyclohexen-1-ylmethylideneamino]-(4-methylphenyl)sulfonylamino]prop-2-enoate
CID 162648952
methyl (E)-3-[(2-methoxy-2-oxoethyl)-(4-methylphenyl)sulfonylamino]prop-2-enoate
CID 122398667
methyl (E)-3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]prop-2-enoate
CID 102471626
N-[(E)-benzylideneamino]-N-(2-cyanoethyl)-4-methylbenzenesulfonamide
CID 11221125
N-(benzylideneamino)-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 3423617
N-[(E)-benzylideneamino]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 135036563
methyl (E)-3-[(4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]prop-2-enoate
CID 102471627
methyl (E)-4-(4-methylphenyl)sulfonylbut-2-enoate
CID 10934043
methyl (E)-3-[benzyl-(4-methylphenyl)sulfonylamino]but-2-enoate
CID 177422417
[(E)-benzylideneamino] 4-methylbenzenesulfonate
CID 20702846
methyl (E)-3-[2-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]ethyl-(4-methylphenyl)sulfonylamino]prop-2-enoate
CID 102297270
N-[(Z)-benzylideneamino]-2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126073699

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[[(E)-benzylideneamino]-(4-methylphenyl)sulfonylamino]prop-2-enoate?
The IUPAC name of methyl (Z)-3-[[(E)-benzylideneamino]-(4-methylphenyl)sulfonylamino]prop-2-enoate (CID 162659948) is methyl (Z)-3-[[(E)-benzylideneamino]-(4-methylphenyl)sulfonylamino]prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-[[(E)-benzylideneamino]-(4-methylphenyl)sulfonylamino]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-[[(E)-benzylideneamino]-(4-methylphenyl)sulfonylamino]prop-2-enoate is COC(=O)/C=C\N(/N=C/c1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (Z)-3-[[(E)-benzylideneamino]-(4-methylphenyl)sulfonylamino]prop-2-enoate?
The InChIKey is MBOPHKVQAOIPGI-KMCOKLRBSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-15-8-10-17(11-9-15)25(22,23)20(13-12-18(21)24-2)19-14-16-6-4-3-5-7-16/h3-14H,1-2H3/b13-12-,19-14+.
What are the key properties of methyl (Z)-3-[[(E)-benzylideneamino]-(4-methylphenyl)sulfonylamino]prop-2-enoate?
methyl (Z)-3-[[(E)-benzylideneamino]-(4-methylphenyl)sulfonylamino]prop-2-enoate has a molecular weight of 358.42 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[[(E)-benzylideneamino]-(4-methylphenyl)sulfonylamino]prop-2-enoate is sourced from PubChem (CID 162659948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).