methyl 4-[(2-methylsulfanylphenyl)sulfamoyl]butanoate

C12H17NO4S2 — CID 61460153

IUPACmethyl 4-[(2-methylsulfanylphenyl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)Nc1ccccc1SC
InChIInChI=1S/C12H17NO4S2/c1-17-12(14)8-5-9-19(15,16)13-10-6-3-4-7-11(10)18-2/h3-4,6-7,13H,5,8-9H2,1-2H3
InChIKeyXQSKCMJEVNSASA-UHFFFAOYSA-N
MW303.41 g/mol
LogP2.10
Rot. Bonds7

About methyl 4-[(2-methylsulfanylphenyl)sulfamoyl]butanoate

methyl 4-[(2-methylsulfanylphenyl)sulfamoyl]butanoate (PubChem CID 61460153) has the molecular formula C12H17NO4S2 and a molecular weight of 303.41 g/mol. Its IUPAC name is methyl 4-[(2-methylsulfanylphenyl)sulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2-methylsulfanylphenyl)sulfamoyl]butanoate
PubChem CID61460153
Molecular FormulaC12H17NO4S2
Molecular Weight303.41 g/mol
Exact Mass303.06
IUPAC Namemethyl 4-[(2-methylsulfanylphenyl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)Nc1ccccc1SC
InChIInChI=1S/C12H17NO4S2/c1-17-12(14)8-5-9-19(15,16)13-10-6-3-4-7-11(10)18-2/h3-4,6-7,13H,5,8-9H2,1-2H3
InChIKeyXQSKCMJEVNSASA-UHFFFAOYSA-N
XLogP2.10
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(2-methylsulfanylphenyl)sulfamoyl]butanoate 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-fluoro-6-[(4-methoxy-4-oxobutyl)sulfonylamino]benzoic acid
CID 61457587
methyl 4-[(4-methylsulfanylphenyl)sulfamoyl]butanoate
CID 61460482
methyl 4-[(2,6-difluorophenyl)sulfamoyl]butanoate
CID 61460236
methyl 4-[(2-fluoro-5-methylphenyl)sulfamoyl]butanoate
CID 61460150
methyl 3-[(2-bromophenyl)sulfamoyl]propanoate
CID 60675405
methyl 3-[(2-aminophenyl)sulfamoyl]propanoate
CID 54952280
methyl 4-[(2-hydroxy-4-methoxyphenyl)sulfamoyl]butanoate
CID 102695904
methyl 4-[(3-amino-2,4-dimethylphenyl)sulfamoyl]butanoate
CID 61457341
2-(4-methoxyphenoxy)-N-(2-methylsulfanylphenyl)ethanesulfonamide
CID 90518426
methyl 4-[(4-propan-2-ylphenyl)sulfamoyl]butanoate
CID 61460718
methyl 4-[(2-ethoxy-4-fluorophenyl)sulfamoyl]butanoate
CID 61460299
methyl 4-[[(1S)-1-(4-fluorophenyl)ethyl]sulfamoyl]butanoate
CID 81350625

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-methylsulfanylphenyl)sulfamoyl]butanoate?
The IUPAC name of methyl 4-[(2-methylsulfanylphenyl)sulfamoyl]butanoate (CID 61460153) is methyl 4-[(2-methylsulfanylphenyl)sulfamoyl]butanoate.
What is the SMILES notation for methyl 4-[(2-methylsulfanylphenyl)sulfamoyl]butanoate?
The canonical SMILES for methyl 4-[(2-methylsulfanylphenyl)sulfamoyl]butanoate is COC(=O)CCCS(=O)(=O)Nc1ccccc1SC.
What is the InChIKey of methyl 4-[(2-methylsulfanylphenyl)sulfamoyl]butanoate?
The InChIKey is XQSKCMJEVNSASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S2/c1-17-12(14)8-5-9-19(15,16)13-10-6-3-4-7-11(10)18-2/h3-4,6-7,13H,5,8-9H2,1-2H3.
What are the key properties of methyl 4-[(2-methylsulfanylphenyl)sulfamoyl]butanoate?
methyl 4-[(2-methylsulfanylphenyl)sulfamoyl]butanoate has a molecular weight of 303.41 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-methylsulfanylphenyl)sulfamoyl]butanoate is sourced from PubChem (CID 61460153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).