methyl 2-ethynyl-4-methyl-5-sulfamoylbenzoate

C11H11NO4S — CID 18937057

IUPACmethyl 2-ethynyl-4-methyl-5-sulfamoylbenzoate
SMILESC#Cc1cc(C)c(S(N)(=O)=O)cc1C(=O)OC
InChIInChI=1S/C11H11NO4S/c1-4-8-5-7(2)10(17(12,14)15)6-9(8)11(13)16-3/h1,5-6H,2-3H3,(H2,12,14,15)
InChIKeyFUHAGWFIWRMDOS-UHFFFAOYSA-N
MW253.28 g/mol
LogP0.41
Rot. Bonds2

About methyl 2-ethynyl-4-methyl-5-sulfamoylbenzoate

methyl 2-ethynyl-4-methyl-5-sulfamoylbenzoate (PubChem CID 18937057) has the molecular formula C11H11NO4S and a molecular weight of 253.28 g/mol. Its IUPAC name is methyl 2-ethynyl-4-methyl-5-sulfamoylbenzoate.

Molecular Properties

Compound Namemethyl 2-ethynyl-4-methyl-5-sulfamoylbenzoate
PubChem CID18937057
Molecular FormulaC11H11NO4S
Molecular Weight253.28 g/mol
Exact Mass253.04
IUPAC Namemethyl 2-ethynyl-4-methyl-5-sulfamoylbenzoate
SMILESC#Cc1cc(C)c(S(N)(=O)=O)cc1C(=O)OC
InChIInChI=1S/C11H11NO4S/c1-4-8-5-7(2)10(17(12,14)15)6-9(8)11(13)16-3/h1,5-6H,2-3H3,(H2,12,14,15)
InChIKeyFUHAGWFIWRMDOS-UHFFFAOYSA-N
XLogP0.41
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-cyano-4-methyl-5-sulfamoylbenzoate
CID 18937228
methyl 2-bromo-4-methyl-5-sulfamoylbenzoate
CID 18937264
N-(diaminomethylidene)-2-ethynyl-4-methyl-5-sulfamoylbenzamide
CID 18937344
methyl 2-cyano-4-methyl-5-methylsulfonylbenzoate
CID 22101383
methyl 2-amino-5-ethynyl-4-methylbenzoate
CID 58532876
methyl 2,4-dimethoxy-5-sulfamoylbenzoate
CID 63840880
methyl 5-chlorosulfonyl-2,4-dimethylbenzoate
CID 43436743
methyl 2-ethynyl-4-fluorobenzoate
CID 130038458
N-(2-methoxy-2-methylpropyl)-2,4-dimethyl-5-sulfamoylbenzamide
CID 115661128
4-bromo-5-methoxy-2-methylbenzenesulfonamide
CID 154254262
methyl 4-ethyl-2-propan-2-yl-5-sulfamoylbenzoate
CID 18937045
methyl 4-ethynyl-2-methylbenzoate
CID 22125950

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethynyl-4-methyl-5-sulfamoylbenzoate?
The IUPAC name of methyl 2-ethynyl-4-methyl-5-sulfamoylbenzoate (CID 18937057) is methyl 2-ethynyl-4-methyl-5-sulfamoylbenzoate.
What is the SMILES notation for methyl 2-ethynyl-4-methyl-5-sulfamoylbenzoate?
The canonical SMILES for methyl 2-ethynyl-4-methyl-5-sulfamoylbenzoate is C#Cc1cc(C)c(S(N)(=O)=O)cc1C(=O)OC.
What is the InChIKey of methyl 2-ethynyl-4-methyl-5-sulfamoylbenzoate?
The InChIKey is FUHAGWFIWRMDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4S/c1-4-8-5-7(2)10(17(12,14)15)6-9(8)11(13)16-3/h1,5-6H,2-3H3,(H2,12,14,15).
What are the key properties of methyl 2-ethynyl-4-methyl-5-sulfamoylbenzoate?
methyl 2-ethynyl-4-methyl-5-sulfamoylbenzoate has a molecular weight of 253.28 g/mol, XLogP of 0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethynyl-4-methyl-5-sulfamoylbenzoate is sourced from PubChem (CID 18937057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).