[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate

C17H22N2O6S — CID 7974292

IUPAC[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
SMILESC=CCN(CC=C)C(=O)COC(=O)c1ccc(OC)c(S(=O)(=O)NC)c1
InChIInChI=1S/C17H22N2O6S/c1-5-9-19(10-6-2)16(20)12-25-17(21)13-7-8-14(24-4)15(11-13)26(22,23)18-3/h5-8,11,18H,1-2,9-10,12H2,3-4H3
InChIKeyHJMJDETUYPTCBV-UHFFFAOYSA-N
MW382.44 g/mol
LogP0.96
Rot. Bonds10

About [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate

[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate (PubChem CID 7974292) has the molecular formula C17H22N2O6S and a molecular weight of 382.44 g/mol. Its IUPAC name is [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
PubChem CID7974292
Molecular FormulaC17H22N2O6S
Molecular Weight382.44 g/mol
Exact Mass382.12
IUPAC Name[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
SMILESC=CCN(CC=C)C(=O)COC(=O)c1ccc(OC)c(S(=O)(=O)NC)c1
InChIInChI=1S/C17H22N2O6S/c1-5-9-19(10-6-2)16(20)12-25-17(21)13-7-8-14(24-4)15(11-13)26(22,23)18-3/h5-8,11,18H,1-2,9-10,12H2,3-4H3
InChIKeyHJMJDETUYPTCBV-UHFFFAOYSA-N
XLogP0.96
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 55402104
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974113
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 25441341
5-(hydrazinecarbonyl)-2-methoxy-N-methylbenzenesulfonamide
CID 45373547
[2-(3-methylbutylamino)-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974295
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 55321609
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 55312769
[2-(diethylamino)-2-oxoethyl] 3-[(4-chlorophenyl)methylsulfamoyl]-4-methoxybenzoate
CID 55306794
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974236
2-methylprop-2-enyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 9380316
(2-bromophenyl)methyl 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974692
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974346

Frequently Asked Questions

What is the IUPAC name of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate?
The IUPAC name of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate (CID 7974292) is [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate.
What is the SMILES notation for [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate?
The canonical SMILES for [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate is C=CCN(CC=C)C(=O)COC(=O)c1ccc(OC)c(S(=O)(=O)NC)c1.
What is the InChIKey of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate?
The InChIKey is HJMJDETUYPTCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6S/c1-5-9-19(10-6-2)16(20)12-25-17(21)13-7-8-14(24-4)15(11-13)26(22,23)18-3/h5-8,11,18H,1-2,9-10,12H2,3-4H3.
What are the key properties of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate?
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate has a molecular weight of 382.44 g/mol, XLogP of 0.96, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 7974292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).