methyl 2-cyano-4-methyl-5-sulfamoylbenzoate

C10H10N2O4S — CID 18937228

IUPACmethyl 2-cyano-4-methyl-5-sulfamoylbenzoate
SMILESCOC(=O)c1cc(S(N)(=O)=O)c(C)cc1C#N
InChIInChI=1S/C10H10N2O4S/c1-6-3-7(5-11)8(10(13)16-2)4-9(6)17(12,14)15/h3-4H,1-2H3,(H2,12,14,15)
InChIKeyYFQRBORVNIKRQC-UHFFFAOYSA-N
MW254.27 g/mol
LogP0.30
Rot. Bonds2

About methyl 2-cyano-4-methyl-5-sulfamoylbenzoate

methyl 2-cyano-4-methyl-5-sulfamoylbenzoate (PubChem CID 18937228) has the molecular formula C10H10N2O4S and a molecular weight of 254.27 g/mol. Its IUPAC name is methyl 2-cyano-4-methyl-5-sulfamoylbenzoate.

Molecular Properties

Compound Namemethyl 2-cyano-4-methyl-5-sulfamoylbenzoate
PubChem CID18937228
Molecular FormulaC10H10N2O4S
Molecular Weight254.27 g/mol
Exact Mass254.04
IUPAC Namemethyl 2-cyano-4-methyl-5-sulfamoylbenzoate
SMILESCOC(=O)c1cc(S(N)(=O)=O)c(C)cc1C#N
InChIInChI=1S/C10H10N2O4S/c1-6-3-7(5-11)8(10(13)16-2)4-9(6)17(12,14)15/h3-4H,1-2H3,(H2,12,14,15)
InChIKeyYFQRBORVNIKRQC-UHFFFAOYSA-N
XLogP0.30
TPSA110.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-cyano-4-methyl-5-methylsulfonylbenzoate
CID 22101383
methyl 2-ethynyl-4-methyl-5-sulfamoylbenzoate
CID 18937057
methyl 2-bromo-4-methyl-5-sulfamoylbenzoate
CID 18937264
methyl 5-(aminomethyl)-2-cyano-4-methylbenzoate
CID 131493610
methyl 2-cyano-4-methyl-5-(trifluoromethyl)benzoate
CID 134648142
methyl 5-bromo-2-cyano-4-iodobenzoate
CID 121227852
methyl 5-cyano-4-hydroxy-2-methylbenzoate
CID 130779459
dimethyl 2-cyanobenzene-1,4-dicarboxylate
CID 604834
methyl 4-bromo-5-cyano-2-hydroxybenzoate
CID 121227807
methyl 4-chloro-2-cyano-5-hydroxybenzoate
CID 130778065
methyl 4-bromo-2-cyano-5-(hydroxymethyl)benzoate
CID 131274870
methyl 2-cyano-4,5-diethylbenzoate
CID 134614015

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-4-methyl-5-sulfamoylbenzoate?
The IUPAC name of methyl 2-cyano-4-methyl-5-sulfamoylbenzoate (CID 18937228) is methyl 2-cyano-4-methyl-5-sulfamoylbenzoate.
What is the SMILES notation for methyl 2-cyano-4-methyl-5-sulfamoylbenzoate?
The canonical SMILES for methyl 2-cyano-4-methyl-5-sulfamoylbenzoate is COC(=O)c1cc(S(N)(=O)=O)c(C)cc1C#N.
What is the InChIKey of methyl 2-cyano-4-methyl-5-sulfamoylbenzoate?
The InChIKey is YFQRBORVNIKRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4S/c1-6-3-7(5-11)8(10(13)16-2)4-9(6)17(12,14)15/h3-4H,1-2H3,(H2,12,14,15).
What are the key properties of methyl 2-cyano-4-methyl-5-sulfamoylbenzoate?
methyl 2-cyano-4-methyl-5-sulfamoylbenzoate has a molecular weight of 254.27 g/mol, XLogP of 0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-4-methyl-5-sulfamoylbenzoate is sourced from PubChem (CID 18937228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).