methyl 3-[(3-aminocyclobutyl)sulfamoyl]-4-methylbenzoate

C13H18N2O4S — CID 43597879

IUPACmethyl 3-[(3-aminocyclobutyl)sulfamoyl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(S(=O)(=O)NC2CC(N)C2)c1
InChIInChI=1S/C13H18N2O4S/c1-8-3-4-9(13(16)19-2)5-12(8)20(17,18)15-11-6-10(14)7-11/h3-5,10-11,15H,6-7,14H2,1-2H3
InChIKeyOUBRIYQKDOXHLR-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.55
Rot. Bonds4

About methyl 3-[(3-aminocyclobutyl)sulfamoyl]-4-methylbenzoate

methyl 3-[(3-aminocyclobutyl)sulfamoyl]-4-methylbenzoate (PubChem CID 43597879) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is methyl 3-[(3-aminocyclobutyl)sulfamoyl]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(3-aminocyclobutyl)sulfamoyl]-4-methylbenzoate
PubChem CID43597879
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Namemethyl 3-[(3-aminocyclobutyl)sulfamoyl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(S(=O)(=O)NC2CC(N)C2)c1
InChIInChI=1S/C13H18N2O4S/c1-8-3-4-9(13(16)19-2)5-12(8)20(17,18)15-11-6-10(14)7-11/h3-5,10-11,15H,6-7,14H2,1-2H3
InChIKeyOUBRIYQKDOXHLR-UHFFFAOYSA-N
XLogP0.55
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(4-aminocyclohexyl)sulfamoyl]-4-methylbenzoate;hydrochloride
CID 119970907
methyl 3-[(2-amino-1-cyclopentylethyl)sulfamoyl]-4-methylbenzoate
CID 120584848
methyl 4-chloro-3-(cyclopropylsulfamoyl)benzoate
CID 32917957
methyl 4-(8-azabicyclo[3.2.1]octan-3-ylsulfamoyl)-3-methoxybenzoate;hydrochloride
CID 120707728
methyl 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 967558
methyl 3-(2-aminopropylsulfamoyl)-4-methylbenzoate
CID 55229717
methyl 4-chloro-3-(cyclopentylsulfamoyl)benzoate
CID 35294285
methyl 4-methyl-3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylsulfamoyl)benzoate
CID 86924134
methyl 3-[2-(aziridin-1-yl)ethylsulfamoyl]-4-methylbenzoate
CID 170563671
methyl 3-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-4-methylbenzoate
CID 103576268
methyl 3-[(5-methoxycarbonyl-2-methylphenyl)sulfonylamino]-2-methylbenzoate
CID 35540100
methyl 4,5-dimethoxy-2-[(5-methoxycarbonyl-2-methylphenyl)sulfonylamino]benzoate
CID 35508855

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-aminocyclobutyl)sulfamoyl]-4-methylbenzoate?
The IUPAC name of methyl 3-[(3-aminocyclobutyl)sulfamoyl]-4-methylbenzoate (CID 43597879) is methyl 3-[(3-aminocyclobutyl)sulfamoyl]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[(3-aminocyclobutyl)sulfamoyl]-4-methylbenzoate?
The canonical SMILES for methyl 3-[(3-aminocyclobutyl)sulfamoyl]-4-methylbenzoate is COC(=O)c1ccc(C)c(S(=O)(=O)NC2CC(N)C2)c1.
What is the InChIKey of methyl 3-[(3-aminocyclobutyl)sulfamoyl]-4-methylbenzoate?
The InChIKey is OUBRIYQKDOXHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-8-3-4-9(13(16)19-2)5-12(8)20(17,18)15-11-6-10(14)7-11/h3-5,10-11,15H,6-7,14H2,1-2H3.
What are the key properties of methyl 3-[(3-aminocyclobutyl)sulfamoyl]-4-methylbenzoate?
methyl 3-[(3-aminocyclobutyl)sulfamoyl]-4-methylbenzoate has a molecular weight of 298.36 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-aminocyclobutyl)sulfamoyl]-4-methylbenzoate is sourced from PubChem (CID 43597879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).