methyl 5-[methoxycarbonyl(methyl)amino]-6-sulfonylcyclohexa-2,4-diene-1-carboxylate

C11H13NO6S — CID 140969946

IUPACmethyl 5-[methoxycarbonyl(methyl)amino]-6-sulfonylcyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C=CC=C(N(C)C(=O)OC)C1=S(=O)=O
InChIInChI=1S/C11H13NO6S/c1-12(11(14)18-3)8-6-4-5-7(10(13)17-2)9(8)19(15)16/h4-7H,1-3H3
InChIKeyLQTXPUGTNWJYNE-UHFFFAOYSA-N
MW287.29 g/mol
LogP-0.02
Rot. Bonds2

About methyl 5-[methoxycarbonyl(methyl)amino]-6-sulfonylcyclohexa-2,4-diene-1-carboxylate

methyl 5-[methoxycarbonyl(methyl)amino]-6-sulfonylcyclohexa-2,4-diene-1-carboxylate (PubChem CID 140969946) has the molecular formula C11H13NO6S and a molecular weight of 287.29 g/mol. Its IUPAC name is methyl 5-[methoxycarbonyl(methyl)amino]-6-sulfonylcyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-[methoxycarbonyl(methyl)amino]-6-sulfonylcyclohexa-2,4-diene-1-carboxylate
PubChem CID140969946
Molecular FormulaC11H13NO6S
Molecular Weight287.29 g/mol
Exact Mass287.05
IUPAC Namemethyl 5-[methoxycarbonyl(methyl)amino]-6-sulfonylcyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C=CC=C(N(C)C(=O)OC)C1=S(=O)=O
InChIInChI=1S/C11H13NO6S/c1-12(11(14)18-3)8-6-4-5-7(10(13)17-2)9(8)19(15)16/h4-7H,1-3H3
InChIKeyLQTXPUGTNWJYNE-UHFFFAOYSA-N
XLogP-0.02
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 2,4-dimethylcyclohepta-2,4,6-triene-1-carboxylate
CID 12670722
tetramethyl cyclohexa-2,5-diene-1,2,3,4-tetracarboxylate
CID 101243540
methyl 3-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 130028820
methyl 2,6-dimethylcyclohepta-2,4,6-triene-1-carboxylate
CID 12670723
methyl N-(4-acetylphenyl)-N-methylcarbamate
CID 132820157
methyl N-(3-bromo-4-methoxyphenyl)-N-methylcarbamate
CID 115190454
methyl 5-[2-(5-methoxy-5-oxopentanoyl)cyclopenta-2,4-dien-1-yl]-5-oxopentanoate
CID 174384026
methoxy-[methyl(sulfinato)amino]-oxomethane
CID 57041813
methyl 2-hydroxy-2H-pyran-6-carboxylate
CID 174562312
6-methoxy-4-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl chloride
CID 88657520
N-methoxy-N-methyl-2-oxo-3H-pyridine-3-carboxamide
CID 131192702
methyl 2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclohepta-2,4,6-triene-1-carboxylate
CID 73054650

Frequently Asked Questions

What is the IUPAC name of methyl 5-[methoxycarbonyl(methyl)amino]-6-sulfonylcyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl 5-[methoxycarbonyl(methyl)amino]-6-sulfonylcyclohexa-2,4-diene-1-carboxylate (CID 140969946) is methyl 5-[methoxycarbonyl(methyl)amino]-6-sulfonylcyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 5-[methoxycarbonyl(methyl)amino]-6-sulfonylcyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 5-[methoxycarbonyl(methyl)amino]-6-sulfonylcyclohexa-2,4-diene-1-carboxylate is COC(=O)C1C=CC=C(N(C)C(=O)OC)C1=S(=O)=O.
What is the InChIKey of methyl 5-[methoxycarbonyl(methyl)amino]-6-sulfonylcyclohexa-2,4-diene-1-carboxylate?
The InChIKey is LQTXPUGTNWJYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6S/c1-12(11(14)18-3)8-6-4-5-7(10(13)17-2)9(8)19(15)16/h4-7H,1-3H3.
What are the key properties of methyl 5-[methoxycarbonyl(methyl)amino]-6-sulfonylcyclohexa-2,4-diene-1-carboxylate?
methyl 5-[methoxycarbonyl(methyl)amino]-6-sulfonylcyclohexa-2,4-diene-1-carboxylate has a molecular weight of 287.29 g/mol, XLogP of -0.02, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[methoxycarbonyl(methyl)amino]-6-sulfonylcyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 140969946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).