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

C13H20N2O4S — CID 120583645

IUPACmethyl 3-(4-aminobutylsulfamoyl)-2-methylbenzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)NCCCCN)c1C
InChIInChI=1S/C13H20N2O4S/c1-10-11(13(16)19-2)6-5-7-12(10)20(17,18)15-9-4-3-8-14/h5-7,15H,3-4,8-9,14H2,1-2H3
InChIKeyRIIAPDSKMVJQFA-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.80
Rot. Bonds7

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

methyl 3-(4-aminobutylsulfamoyl)-2-methylbenzoate (PubChem CID 120583645) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is methyl 3-(4-aminobutylsulfamoyl)-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-(4-aminobutylsulfamoyl)-2-methylbenzoate
PubChem CID120583645
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Namemethyl 3-(4-aminobutylsulfamoyl)-2-methylbenzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)NCCCCN)c1C
InChIInChI=1S/C13H20N2O4S/c1-10-11(13(16)19-2)6-5-7-12(10)20(17,18)15-9-4-3-8-14/h5-7,15H,3-4,8-9,14H2,1-2H3
InChIKeyRIIAPDSKMVJQFA-UHFFFAOYSA-N
XLogP0.80
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-(4-aminobutylsulfamoyl)-2-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(3-aminopropylsulfamoyl)-2-methylbenzoate
CID 119962127
methyl 2-methyl-3-[2-(methylamino)ethylsulfamoyl]benzoate;hydrochloride
CID 119973087
methyl 2-(2-aminoethylsulfamoyl)benzoate
CID 43603433
methyl 3-(butylsulfamoyl)-2-iodobenzoate
CID 23205828
methyl 5-(4-aminobutylsulfamoyl)isoquinoline-1-carboxylate
CID 120583450
methyl 2-(5-methoxypentylsulfamoyl)benzoate
CID 103833559
3-(3-methoxypropylsulfamoyl)-2-methylbenzoic acid
CID 55230128
methyl 3-[(1-amino-4-methylpentan-2-yl)sulfamoyl]-2-methylbenzoate
CID 119983230
methyl 2-(3-methylsulfinylpropylsulfamoyl)benzoate
CID 103833667
N-(4-aminobutyl)-2-bromo-3-methylbenzenesulfonamide;hydrochloride
CID 120583575
3-(hex-5-ynylsulfamoyl)-2-methylbenzoic acid
CID 106208962
N-(3-aminopropyl)-2-methoxybenzenesulfonamide
CID 43605820

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-aminobutylsulfamoyl)-2-methylbenzoate?
The IUPAC name of methyl 3-(4-aminobutylsulfamoyl)-2-methylbenzoate (CID 120583645) is methyl 3-(4-aminobutylsulfamoyl)-2-methylbenzoate.
What is the SMILES notation for methyl 3-(4-aminobutylsulfamoyl)-2-methylbenzoate?
The canonical SMILES for methyl 3-(4-aminobutylsulfamoyl)-2-methylbenzoate is COC(=O)c1cccc(S(=O)(=O)NCCCCN)c1C.
What is the InChIKey of methyl 3-(4-aminobutylsulfamoyl)-2-methylbenzoate?
The InChIKey is RIIAPDSKMVJQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-10-11(13(16)19-2)6-5-7-12(10)20(17,18)15-9-4-3-8-14/h5-7,15H,3-4,8-9,14H2,1-2H3.
What are the key properties of methyl 3-(4-aminobutylsulfamoyl)-2-methylbenzoate?
methyl 3-(4-aminobutylsulfamoyl)-2-methylbenzoate has a molecular weight of 300.38 g/mol, XLogP of 0.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-aminobutylsulfamoyl)-2-methylbenzoate is sourced from PubChem (CID 120583645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).