ethane;methyl 4-methyl-2-(methylsulfamoyl)benzoate

C12H19NO4S — CID 90729412

IUPACethane;methyl 4-methyl-2-(methylsulfamoyl)benzoate
SMILESCC.CNS(=O)(=O)c1cc(C)ccc1C(=O)OC
InChIInChI=1S/C10H13NO4S.C2H6/c1-7-4-5-8(10(12)15-3)9(6-7)16(13,14)11-2;1-2/h4-6,11H,1-3H3;1-2H3
InChIKeySITRBYGPLZHCAJ-UHFFFAOYSA-N
MW273.35 g/mol
LogP1.72
Rot. Bonds3

About ethane;methyl 4-methyl-2-(methylsulfamoyl)benzoate

ethane;methyl 4-methyl-2-(methylsulfamoyl)benzoate (PubChem CID 90729412) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is ethane;methyl 4-methyl-2-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Nameethane;methyl 4-methyl-2-(methylsulfamoyl)benzoate
PubChem CID90729412
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Nameethane;methyl 4-methyl-2-(methylsulfamoyl)benzoate
SMILESCC.CNS(=O)(=O)c1cc(C)ccc1C(=O)OC
InChIInChI=1S/C10H13NO4S.C2H6/c1-7-4-5-8(10(12)15-3)9(6-7)16(13,14)11-2;1-2/h4-6,11H,1-3H3;1-2H3
InChIKeySITRBYGPLZHCAJ-UHFFFAOYSA-N
XLogP1.72
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethane;methyl 4-methyl-2-(methylsulfamoyl)benzoate 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

2-methoxycarbonyl-5-methylbenzenesulfonic acid
CID 18961558
2-hydroxy-N,5-dimethylbenzenesulfonamide
CID 70460413
ethane;methyl 4-[methyl-(propan-2-ylideneamino)amino]-2-(methylsulfamoyl)benzoate;triiodovanadium
CID 159441168
sodium;hydride;methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-methylbenzoate;N-methylformamide
CID 173187465
methyl 2-[[4-methyl-3-(methylsulfamoyl)phenyl]sulfamoyl]benzoate
CID 8519727
ethane;methyl 5-methyl-2-sulfanylbenzoate
CID 142542587
methyl 2-[(2-methoxy-5-methylphenyl)sulfamoyl]benzoate
CID 7939248
methyl 2-(carbamoylsulfamoyl)-4-iodobenzoate
CID 22131495
methyl 5-methyl-2-[2-(methylamino)propylsulfamoyl]benzoate;hydrochloride
CID 120824725
dimethyl 2-[(3,4-dimethylphenyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 26952290
methyl 4-fluoro-2-[2-(methylamino)ethylsulfamoyl]benzoate
CID 119973384
methyl 4-fluoro-2-(pyrrol-1-ylsulfamoyl)benzoate
CID 102919571

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-methyl-2-(methylsulfamoyl)benzoate?
The IUPAC name of ethane;methyl 4-methyl-2-(methylsulfamoyl)benzoate (CID 90729412) is ethane;methyl 4-methyl-2-(methylsulfamoyl)benzoate.
What is the SMILES notation for ethane;methyl 4-methyl-2-(methylsulfamoyl)benzoate?
The canonical SMILES for ethane;methyl 4-methyl-2-(methylsulfamoyl)benzoate is CC.CNS(=O)(=O)c1cc(C)ccc1C(=O)OC.
What is the InChIKey of ethane;methyl 4-methyl-2-(methylsulfamoyl)benzoate?
The InChIKey is SITRBYGPLZHCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S.C2H6/c1-7-4-5-8(10(12)15-3)9(6-7)16(13,14)11-2;1-2/h4-6,11H,1-3H3;1-2H3.
What are the key properties of ethane;methyl 4-methyl-2-(methylsulfamoyl)benzoate?
ethane;methyl 4-methyl-2-(methylsulfamoyl)benzoate has a molecular weight of 273.35 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-methyl-2-(methylsulfamoyl)benzoate is sourced from PubChem (CID 90729412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).