methyl 2-[(E)-C-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)sulfonylcarbonimidoyl]prop-2-enoate

C19H17NO6S — CID 45276394

IUPACmethyl 2-[(E)-C-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)sulfonylcarbonimidoyl]prop-2-enoate
SMILESC=C(C(=O)OC)/C(=N/S(=O)(=O)c1ccc(C)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H17NO6S/c1-12-4-7-15(8-5-12)27(22,23)20-18(13(2)19(21)24-3)14-6-9-16-17(10-14)26-11-25-16/h4-10H,2,11H2,1,3H3/b20-18-
InChIKeyBOHXINROXJSOCH-ZZEZOPTASA-N
MW387.41 g/mol
LogP2.63
Rot. Bonds5

About methyl 2-[(E)-C-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)sulfonylcarbonimidoyl]prop-2-enoate

methyl 2-[(E)-C-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)sulfonylcarbonimidoyl]prop-2-enoate (PubChem CID 45276394) has the molecular formula C19H17NO6S and a molecular weight of 387.41 g/mol. Its IUPAC name is methyl 2-[(E)-C-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)sulfonylcarbonimidoyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(E)-C-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)sulfonylcarbonimidoyl]prop-2-enoate
PubChem CID45276394
Molecular FormulaC19H17NO6S
Molecular Weight387.41 g/mol
Exact Mass387.08
IUPAC Namemethyl 2-[(E)-C-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)sulfonylcarbonimidoyl]prop-2-enoate
SMILESC=C(C(=O)OC)/C(=N/S(=O)(=O)c1ccc(C)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H17NO6S/c1-12-4-7-15(8-5-12)27(22,23)20-18(13(2)19(21)24-3)14-6-9-16-17(10-14)26-11-25-16/h4-10H,2,11H2,1,3H3/b20-18-
InChIKeyBOHXINROXJSOCH-ZZEZOPTASA-N
XLogP2.63
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]-4-methylbenzenesulfonamide
CID 9400978
(NZ)-N-(1,3-benzodioxol-5-ylmethylidene)-4-methylbenzenesulfonamide
CID 134998059
1,3-benzodioxol-5-yl-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 7601287
N-[(Z)-1-(1,3-benzodioxol-5-yl)butylideneamino]-4-methylbenzenesulfonamide
CID 139261298
N-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 167929542
2-[4-[[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]phenyl]sulfonylguanidine
CID 2878787
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1,3-benzodioxole-5-carboxamide;hydroxy-methylidene-(4-methylphenyl)-oxo-λ6-sulfane
CID 162108867
methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4-dioxobutanoate
CID 4736883
N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 19579239
N-(2-methoxyethoxy)-1,3-benzodioxole-5-sulfonamide
CID 110642725
1-(1,3-benzodioxol-5-yl)ethanone;ethene
CID 143061160
methyl 4-[[2-(1,3-benzodioxol-5-ylsulfonylamino)acetyl]amino]benzoate
CID 112999981

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-C-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)sulfonylcarbonimidoyl]prop-2-enoate?
The IUPAC name of methyl 2-[(E)-C-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)sulfonylcarbonimidoyl]prop-2-enoate (CID 45276394) is methyl 2-[(E)-C-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)sulfonylcarbonimidoyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(E)-C-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)sulfonylcarbonimidoyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(E)-C-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)sulfonylcarbonimidoyl]prop-2-enoate is C=C(C(=O)OC)/C(=N/S(=O)(=O)c1ccc(C)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of methyl 2-[(E)-C-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)sulfonylcarbonimidoyl]prop-2-enoate?
The InChIKey is BOHXINROXJSOCH-ZZEZOPTASA-N. The full InChI is InChI=1S/C19H17NO6S/c1-12-4-7-15(8-5-12)27(22,23)20-18(13(2)19(21)24-3)14-6-9-16-17(10-14)26-11-25-16/h4-10H,2,11H2,1,3H3/b20-18-.
What are the key properties of methyl 2-[(E)-C-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)sulfonylcarbonimidoyl]prop-2-enoate?
methyl 2-[(E)-C-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)sulfonylcarbonimidoyl]prop-2-enoate has a molecular weight of 387.41 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-C-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)sulfonylcarbonimidoyl]prop-2-enoate is sourced from PubChem (CID 45276394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).