sodium [2-methoxycarbonyl-4-[methoxycarbonyl(methyl)amino]phenyl]sulfonylazanide

C11H13N2NaO6S — CID 139710117

IUPACsodium [2-methoxycarbonyl-4-[methoxycarbonyl(methyl)amino]phenyl]sulfonylazanide
SMILESCOC(=O)c1cc(N(C)C(=O)OC)ccc1S([NH-])(=O)=O.[Na+]
InChIInChI=1S/C11H13N2O6S.Na/c1-13(11(15)19-3)7-4-5-9(20(12,16)17)8(6-7)10(14)18-2;/h4-6H,1-3H3,(H-,12,16,17);/q-1;+1
InChIKeyVMGXRGJNTYBQAK-UHFFFAOYSA-N
MW324.29 g/mol
LogP-1.58
Rot. Bonds3

About sodium [2-methoxycarbonyl-4-[methoxycarbonyl(methyl)amino]phenyl]sulfonylazanide

sodium [2-methoxycarbonyl-4-[methoxycarbonyl(methyl)amino]phenyl]sulfonylazanide (PubChem CID 139710117) has the molecular formula C11H13N2NaO6S and a molecular weight of 324.29 g/mol. Its IUPAC name is sodium [2-methoxycarbonyl-4-[methoxycarbonyl(methyl)amino]phenyl]sulfonylazanide.

Molecular Properties

Compound Namesodium [2-methoxycarbonyl-4-[methoxycarbonyl(methyl)amino]phenyl]sulfonylazanide
PubChem CID139710117
Molecular FormulaC11H13N2NaO6S
Molecular Weight324.29 g/mol
Exact Mass324.04
IUPAC Namesodium [2-methoxycarbonyl-4-[methoxycarbonyl(methyl)amino]phenyl]sulfonylazanide
SMILESCOC(=O)c1cc(N(C)C(=O)OC)ccc1S([NH-])(=O)=O.[Na+]
InChIInChI=1S/C11H13N2O6S.Na/c1-13(11(15)19-3)7-4-5-9(20(12,16)17)8(6-7)10(14)18-2;/h4-6H,1-3H3,(H-,12,16,17);/q-1;+1
InChIKeyVMGXRGJNTYBQAK-UHFFFAOYSA-N
XLogP-1.58
TPSA113.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 5-1.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl N-methyl-N-(4-methylsulfonylphenyl)carbamate
CID 5082622
methyl 4-[methyl-(propan-2-ylideneamino)amino]-2-sulfamoylbenzoate
CID 20671430
methyl N-(3-bromo-4-methoxyphenyl)-N-methylcarbamate
CID 115190454
methyl N-(4-acetylphenyl)-N-methylcarbamate
CID 132820157
methyl 5-(hydroxymethyl)-2-sulfamoylbenzoate
CID 19812513
methyl 5-chloro-2-methylsulfonylbenzoate
CID 66877882
tetramethyl naphthalene-1,4,5,8-tetracarboxylate
CID 520552
methyl N-(4-carbamothioylphenyl)-N-methylcarbamate
CID 62971383
methyl N-methyl-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)carbamate
CID 115190470
methyl 2-methoxy-4-[methyl-[(2Z)-5-methylhexa-2,4-dien-2-yl]amino]benzoate
CID 90154551
methyl 2-chloro-4-(dimethylamino)-5-methylsulfonylbenzoate
CID 66909179
ethane;methyl 4-[methyl-(propan-2-ylideneamino)amino]-2-(methylsulfamoyl)benzoate;triiodovanadium
CID 159441168

Frequently Asked Questions

What is the IUPAC name of sodium [2-methoxycarbonyl-4-[methoxycarbonyl(methyl)amino]phenyl]sulfonylazanide?
The IUPAC name of sodium [2-methoxycarbonyl-4-[methoxycarbonyl(methyl)amino]phenyl]sulfonylazanide (CID 139710117) is sodium [2-methoxycarbonyl-4-[methoxycarbonyl(methyl)amino]phenyl]sulfonylazanide.
What is the SMILES notation for sodium [2-methoxycarbonyl-4-[methoxycarbonyl(methyl)amino]phenyl]sulfonylazanide?
The canonical SMILES for sodium [2-methoxycarbonyl-4-[methoxycarbonyl(methyl)amino]phenyl]sulfonylazanide is COC(=O)c1cc(N(C)C(=O)OC)ccc1S([NH-])(=O)=O.[Na+].
What is the InChIKey of sodium [2-methoxycarbonyl-4-[methoxycarbonyl(methyl)amino]phenyl]sulfonylazanide?
The InChIKey is VMGXRGJNTYBQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N2O6S.Na/c1-13(11(15)19-3)7-4-5-9(20(12,16)17)8(6-7)10(14)18-2;/h4-6H,1-3H3,(H-,12,16,17);/q-1;+1.
What are the key properties of sodium [2-methoxycarbonyl-4-[methoxycarbonyl(methyl)amino]phenyl]sulfonylazanide?
sodium [2-methoxycarbonyl-4-[methoxycarbonyl(methyl)amino]phenyl]sulfonylazanide has a molecular weight of 324.29 g/mol, XLogP of -1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [2-methoxycarbonyl-4-[methoxycarbonyl(methyl)amino]phenyl]sulfonylazanide is sourced from PubChem (CID 139710117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).