methyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoate

C13H19NO5S2 — CID 103835697

IUPACmethyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)NCC(C)(O)CSC
InChIInChI=1S/C13H19NO5S2/c1-13(16,9-20-3)8-14-21(17,18)11-7-5-4-6-10(11)12(15)19-2/h4-7,14,16H,8-9H2,1-3H3
InChIKeyCLJNKTMXBRKEMY-UHFFFAOYSA-N
MW333.43 g/mol
LogP0.87
Rot. Bonds7

About methyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoate

methyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoate (PubChem CID 103835697) has the molecular formula C13H19NO5S2 and a molecular weight of 333.43 g/mol. Its IUPAC name is methyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoate
PubChem CID103835697
Molecular FormulaC13H19NO5S2
Molecular Weight333.43 g/mol
Exact Mass333.07
IUPAC Namemethyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)NCC(C)(O)CSC
InChIInChI=1S/C13H19NO5S2/c1-13(16,9-20-3)8-14-21(17,18)11-7-5-4-6-10(11)12(15)19-2/h4-7,14,16H,8-9H2,1-3H3
InChIKeyCLJNKTMXBRKEMY-UHFFFAOYSA-N
XLogP0.87
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-methylbenzenesulfonamide
CID 103835619
methyl 2-(2-aminoethylsulfamoyl)benzoate
CID 43603433
methyl 2-[2-(trifluoromethylsulfanyl)ethylsulfamoyl]benzoate
CID 103833480
methyl N-[4-[[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]sulfamoyl]phenyl]carbamate
CID 99873961
methyl 2-[2-(ethylamino)ethylsulfamoyl]benzoate
CID 62662795
methyl 2-(2-cyclopropylethylsulfamoyl)benzoate
CID 113318696
methyl 2-[(2-anilino-2-oxoethyl)sulfamoyl]benzoate
CID 12857942
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyridine-3-sulfonamide
CID 90523077
2,6-dichloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 103835588
methyl 2-(2-ethylbutylsulfamoyl)benzoate
CID 115753533
methyl 2-[(1-methylcyclopropyl)methylsulfamoyl]benzoate
CID 103836700
5-fluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-methoxybenzenesulfonamide
CID 71787214

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoate?
The IUPAC name of methyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoate (CID 103835697) is methyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)NCC(C)(O)CSC.
What is the InChIKey of methyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoate?
The InChIKey is CLJNKTMXBRKEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S2/c1-13(16,9-20-3)8-14-21(17,18)11-7-5-4-6-10(11)12(15)19-2/h4-7,14,16H,8-9H2,1-3H3.
What are the key properties of methyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoate?
methyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoate has a molecular weight of 333.43 g/mol, XLogP of 0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoate is sourced from PubChem (CID 103835697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).