methyl 4-ethyl-2-propan-2-yl-5-sulfamoylbenzoate

C13H19NO4S — CID 18937045

IUPACmethyl 4-ethyl-2-propan-2-yl-5-sulfamoylbenzoate
SMILESCCc1cc(C(C)C)c(C(=O)OC)cc1S(N)(=O)=O
InChIInChI=1S/C13H19NO4S/c1-5-9-6-10(8(2)3)11(13(15)18-4)7-12(9)19(14,16)17/h6-8H,5H2,1-4H3,(H2,14,16,17)
InChIKeyXKGIXPIAOMLLQY-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.81
Rot. Bonds4

About methyl 4-ethyl-2-propan-2-yl-5-sulfamoylbenzoate

methyl 4-ethyl-2-propan-2-yl-5-sulfamoylbenzoate (PubChem CID 18937045) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is methyl 4-ethyl-2-propan-2-yl-5-sulfamoylbenzoate.

Molecular Properties

Compound Namemethyl 4-ethyl-2-propan-2-yl-5-sulfamoylbenzoate
PubChem CID18937045
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Namemethyl 4-ethyl-2-propan-2-yl-5-sulfamoylbenzoate
SMILESCCc1cc(C(C)C)c(C(=O)OC)cc1S(N)(=O)=O
InChIInChI=1S/C13H19NO4S/c1-5-9-6-10(8(2)3)11(13(15)18-4)7-12(9)19(14,16)17/h6-8H,5H2,1-4H3,(H2,14,16,17)
InChIKeyXKGIXPIAOMLLQY-UHFFFAOYSA-N
XLogP1.81
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2,4-dimethoxy-5-sulfamoylbenzoate
CID 63840880
methyl 2-bromo-4-methyl-5-sulfamoylbenzoate
CID 18937264
methyl 4-chloro-5-(dimethylsulfamoyl)-2-propan-2-ylbenzoate
CID 22101471
methyl 4-(hydroxymethyl)-2-propan-2-ylbenzoate
CID 171784166
methyl 5-(hydroxymethyl)-2-sulfamoylbenzoate
CID 19812513
4-methylpentan-2-yl 4-ethyl-3-sulfamoylbenzoate
CID 65382054
4-(4-methylphenyl)-2-propan-2-yl-5-sulfamoylbenzoic acid
CID 140967689
methyl 2-ethynyl-4-methyl-5-sulfamoylbenzoate
CID 18937057
methyl 2-cyano-4-methyl-5-sulfamoylbenzoate
CID 18937228
methyl 5-[(4-phenylphenyl)-propoxysulfamoyl]-2-propan-2-ylbenzoate
CID 91240763
methyl 2-methyl-5-methylsulfonyl-3-propan-2-ylbenzoate
CID 140981692
methyl 4-(methoxycarbonyloxyamino)-2-sulfamoylbenzoate
CID 174364527

Frequently Asked Questions

What is the IUPAC name of methyl 4-ethyl-2-propan-2-yl-5-sulfamoylbenzoate?
The IUPAC name of methyl 4-ethyl-2-propan-2-yl-5-sulfamoylbenzoate (CID 18937045) is methyl 4-ethyl-2-propan-2-yl-5-sulfamoylbenzoate.
What is the SMILES notation for methyl 4-ethyl-2-propan-2-yl-5-sulfamoylbenzoate?
The canonical SMILES for methyl 4-ethyl-2-propan-2-yl-5-sulfamoylbenzoate is CCc1cc(C(C)C)c(C(=O)OC)cc1S(N)(=O)=O.
What is the InChIKey of methyl 4-ethyl-2-propan-2-yl-5-sulfamoylbenzoate?
The InChIKey is XKGIXPIAOMLLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-5-9-6-10(8(2)3)11(13(15)18-4)7-12(9)19(14,16)17/h6-8H,5H2,1-4H3,(H2,14,16,17).
What are the key properties of methyl 4-ethyl-2-propan-2-yl-5-sulfamoylbenzoate?
methyl 4-ethyl-2-propan-2-yl-5-sulfamoylbenzoate has a molecular weight of 285.37 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethyl-2-propan-2-yl-5-sulfamoylbenzoate is sourced from PubChem (CID 18937045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).