methyl 3-[2-(aziridin-1-yl)ethylsulfamoyl]-4-methylbenzoate

C13H18N2O4S — CID 170563671

IUPACmethyl 3-[2-(aziridin-1-yl)ethylsulfamoyl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(S(=O)(=O)NCCN2CC2)c1
InChIInChI=1S/C13H18N2O4S/c1-10-3-4-11(13(16)19-2)9-12(10)20(17,18)14-5-6-15-7-8-15/h3-4,9,14H,5-8H2,1-2H3
InChIKeyNWXRQKWHWRPIAL-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.38
Rot. Bonds6

About methyl 3-[2-(aziridin-1-yl)ethylsulfamoyl]-4-methylbenzoate

methyl 3-[2-(aziridin-1-yl)ethylsulfamoyl]-4-methylbenzoate (PubChem CID 170563671) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is methyl 3-[2-(aziridin-1-yl)ethylsulfamoyl]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[2-(aziridin-1-yl)ethylsulfamoyl]-4-methylbenzoate
PubChem CID170563671
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Namemethyl 3-[2-(aziridin-1-yl)ethylsulfamoyl]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(S(=O)(=O)NCCN2CC2)c1
InChIInChI=1S/C13H18N2O4S/c1-10-3-4-11(13(16)19-2)9-12(10)20(17,18)14-5-6-15-7-8-15/h3-4,9,14H,5-8H2,1-2H3
InChIKeyNWXRQKWHWRPIAL-UHFFFAOYSA-N
XLogP0.38
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 3-[2-(aziridin-1-yl)ethylsulfamoyl]-4-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 4-methyl-3-(3-piperazin-1-ylpropylsulfamoyl)benzoate;dihydrochloride
CID 119994439
methyl 3-[3-(2,3-dihydroindol-1-yl)propylsulfamoyl]-4-methylbenzoate
CID 37309226
methyl 3-methoxy-4-(2-piperazin-1-ylethylsulfamoyl)benzoate;dihydrochloride
CID 120707473
methyl 3-[2-(2-methoxyethylamino)ethylsulfamoyl]-4-methylbenzoate
CID 120717524
methyl 3-(2-aminopropylsulfamoyl)-4-methylbenzoate
CID 55229717
methyl 4-methyl-3-(2-pyridin-3-ylethylsulfamoyl)benzoate
CID 37265699
methyl 3-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]-4-methylbenzoate
CID 103836778
methyl 4-methyl-3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate
CID 62541476
methyl 3-[2-(diethylamino)propylsulfamoyl]-4-methylbenzoate
CID 42960032
5-bromo-2-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 60661463
5-amino-N-[2-(azepan-1-yl)ethyl]-2-methylbenzenesulfonamide
CID 61242109
methyl 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 967558

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(aziridin-1-yl)ethylsulfamoyl]-4-methylbenzoate?
The IUPAC name of methyl 3-[2-(aziridin-1-yl)ethylsulfamoyl]-4-methylbenzoate (CID 170563671) is methyl 3-[2-(aziridin-1-yl)ethylsulfamoyl]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[2-(aziridin-1-yl)ethylsulfamoyl]-4-methylbenzoate?
The canonical SMILES for methyl 3-[2-(aziridin-1-yl)ethylsulfamoyl]-4-methylbenzoate is COC(=O)c1ccc(C)c(S(=O)(=O)NCCN2CC2)c1.
What is the InChIKey of methyl 3-[2-(aziridin-1-yl)ethylsulfamoyl]-4-methylbenzoate?
The InChIKey is NWXRQKWHWRPIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-10-3-4-11(13(16)19-2)9-12(10)20(17,18)14-5-6-15-7-8-15/h3-4,9,14H,5-8H2,1-2H3.
What are the key properties of methyl 3-[2-(aziridin-1-yl)ethylsulfamoyl]-4-methylbenzoate?
methyl 3-[2-(aziridin-1-yl)ethylsulfamoyl]-4-methylbenzoate has a molecular weight of 298.36 g/mol, XLogP of 0.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(aziridin-1-yl)ethylsulfamoyl]-4-methylbenzoate is sourced from PubChem (CID 170563671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).