methyl 3-(2-aminopropylsulfamoyl)-4-methylbenzoate

C12H18N2O4S — CID 55229717

IUPACmethyl 3-(2-aminopropylsulfamoyl)-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(S(=O)(=O)NCC(C)N)c1
InChIInChI=1S/C12H18N2O4S/c1-8-4-5-10(12(15)18-3)6-11(8)19(16,17)14-7-9(2)13/h4-6,9,14H,7,13H2,1-3H3
InChIKeyIRVKVCXXMSLJOP-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.41
Rot. Bonds5

About methyl 3-(2-aminopropylsulfamoyl)-4-methylbenzoate

methyl 3-(2-aminopropylsulfamoyl)-4-methylbenzoate (PubChem CID 55229717) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is methyl 3-(2-aminopropylsulfamoyl)-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-(2-aminopropylsulfamoyl)-4-methylbenzoate
PubChem CID55229717
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Namemethyl 3-(2-aminopropylsulfamoyl)-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(S(=O)(=O)NCC(C)N)c1
InChIInChI=1S/C12H18N2O4S/c1-8-4-5-10(12(15)18-3)6-11(8)19(16,17)14-7-9(2)13/h4-6,9,14H,7,13H2,1-3H3
InChIKeyIRVKVCXXMSLJOP-UHFFFAOYSA-N
XLogP0.41
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[2-(diethylamino)propylsulfamoyl]-4-methylbenzoate
CID 42960032
methyl 3-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]-4-methylbenzoate
CID 103836778
methyl 3-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]-4-methylbenzoate
CID 39999060
methyl 3-[2-(aziridin-1-yl)ethylsulfamoyl]-4-methylbenzoate
CID 170563671
methyl 3-[2-(2-methoxyethylamino)ethylsulfamoyl]-4-methylbenzoate
CID 120717524
methyl 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 967558
methyl 4-methyl-3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate
CID 62541476
ethyl 3-[(2-amino-2-methylpropyl)sulfamoyl]-4-methylbenzoate;hydrochloride
CID 120711506
ethyl 3-(3-aminopropylsulfamoyl)-4-methylbenzoate
CID 120706731
methyl 3-[(3-chloro-4-methylphenyl)sulfamoyl]-4-methylbenzoate
CID 35506738
methyl 3-[(4-aminocyclohexyl)sulfamoyl]-4-methylbenzoate;hydrochloride
CID 119970907
methyl 4-methyl-3-[(2-propan-2-ylphenyl)sulfamoyl]benzoate
CID 35507391

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-aminopropylsulfamoyl)-4-methylbenzoate?
The IUPAC name of methyl 3-(2-aminopropylsulfamoyl)-4-methylbenzoate (CID 55229717) is methyl 3-(2-aminopropylsulfamoyl)-4-methylbenzoate.
What is the SMILES notation for methyl 3-(2-aminopropylsulfamoyl)-4-methylbenzoate?
The canonical SMILES for methyl 3-(2-aminopropylsulfamoyl)-4-methylbenzoate is COC(=O)c1ccc(C)c(S(=O)(=O)NCC(C)N)c1.
What is the InChIKey of methyl 3-(2-aminopropylsulfamoyl)-4-methylbenzoate?
The InChIKey is IRVKVCXXMSLJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-8-4-5-10(12(15)18-3)6-11(8)19(16,17)14-7-9(2)13/h4-6,9,14H,7,13H2,1-3H3.
What are the key properties of methyl 3-(2-aminopropylsulfamoyl)-4-methylbenzoate?
methyl 3-(2-aminopropylsulfamoyl)-4-methylbenzoate has a molecular weight of 286.35 g/mol, XLogP of 0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-aminopropylsulfamoyl)-4-methylbenzoate is sourced from PubChem (CID 55229717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).