methyl 4-amino-2-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoate

C13H20N2O4S2 — CID 102931641

IUPACmethyl 4-amino-2-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(N)cc1S(=O)(=O)NCC(C)(C)SC
InChIInChI=1S/C13H20N2O4S2/c1-13(2,20-4)8-15-21(17,18)11-7-9(14)5-6-10(11)12(16)19-3/h5-7,15H,8,14H2,1-4H3
InChIKeyQXCDDMDXHRRULW-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.48
Rot. Bonds6

About methyl 4-amino-2-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoate

methyl 4-amino-2-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoate (PubChem CID 102931641) has the molecular formula C13H20N2O4S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is methyl 4-amino-2-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-2-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoate
PubChem CID102931641
Molecular FormulaC13H20N2O4S2
Molecular Weight332.45 g/mol
Exact Mass332.09
IUPAC Namemethyl 4-amino-2-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(N)cc1S(=O)(=O)NCC(C)(C)SC
InChIInChI=1S/C13H20N2O4S2/c1-13(2,20-4)8-15-21(17,18)11-7-9(14)5-6-10(11)12(16)19-3/h5-7,15H,8,14H2,1-4H3
InChIKeyQXCDDMDXHRRULW-UHFFFAOYSA-N
XLogP1.48
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-2-(2-methylpropylsulfamoyl)benzoate
CID 102930746
methyl 4-amino-2-(2-hydroxyethylsulfamoyl)benzoate
CID 102930876
methyl 4-amino-2-(2-sulfamoylethylsulfamoyl)benzoate
CID 102930963
methyl 2-(2-acetamidoethylsulfamoyl)-4-aminobenzoate
CID 102930965
methyl 4-amino-2-[(4-amino-4-oxobutyl)sulfamoyl]benzoate
CID 102931018
methyl 4-amino-2-(3,3-dimethylbutan-2-ylsulfamoyl)benzoate
CID 102931597
methyl 4-amino-2-[(3-methoxy-2-methylpropyl)sulfamoyl]benzoate
CID 102931175
methyl 4-amino-2-(2-methylsulfinylpropylsulfamoyl)benzoate
CID 102931650
methyl 4-amino-2-(3-ethoxypropylsulfamoyl)benzoate
CID 102930814
methyl 4-amino-2-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]benzoate
CID 102931236
methyl 4-amino-2-(1,3-thiazol-4-ylmethylsulfamoyl)benzoate
CID 102931258
methyl 4-amino-2-(4-methylpentan-2-ylsulfamoyl)benzoate
CID 102930924

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoate?
The IUPAC name of methyl 4-amino-2-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoate (CID 102931641) is methyl 4-amino-2-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-amino-2-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 4-amino-2-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoate is COC(=O)c1ccc(N)cc1S(=O)(=O)NCC(C)(C)SC.
What is the InChIKey of methyl 4-amino-2-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoate?
The InChIKey is QXCDDMDXHRRULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S2/c1-13(2,20-4)8-15-21(17,18)11-7-9(14)5-6-10(11)12(16)19-3/h5-7,15H,8,14H2,1-4H3.
What are the key properties of methyl 4-amino-2-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoate?
methyl 4-amino-2-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoate has a molecular weight of 332.45 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoate is sourced from PubChem (CID 102931641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).