3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]-4-methylbenzoic acid

C13H19NO5S2 — CID 106244678

IUPAC3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]-4-methylbenzoic acid
SMILESCSCC(C)(O)CNS(=O)(=O)c1cc(C(=O)O)ccc1C
InChIInChI=1S/C13H19NO5S2/c1-9-4-5-10(12(15)16)6-11(9)21(18,19)14-7-13(2,17)8-20-3/h4-6,14,17H,7-8H2,1-3H3,(H,15,16)
InChIKeyYXEJABGLNOXLTH-UHFFFAOYSA-N
MW333.43 g/mol
LogP1.09
Rot. Bonds7

About 3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]-4-methylbenzoic acid

3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]-4-methylbenzoic acid (PubChem CID 106244678) has the molecular formula C13H19NO5S2 and a molecular weight of 333.43 g/mol. Its IUPAC name is 3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]-4-methylbenzoic acid
PubChem CID106244678
Molecular FormulaC13H19NO5S2
Molecular Weight333.43 g/mol
Exact Mass333.07
IUPAC Name3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]-4-methylbenzoic acid
SMILESCSCC(C)(O)CNS(=O)(=O)c1cc(C(=O)O)ccc1C
InChIInChI=1S/C13H19NO5S2/c1-9-4-5-10(12(15)16)6-11(9)21(18,19)14-7-13(2,17)8-20-3/h4-6,14,17H,7-8H2,1-3H3,(H,15,16)
InChIKeyYXEJABGLNOXLTH-UHFFFAOYSA-N
XLogP1.09
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid
CID 29043972
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-methylbenzenesulfonamide
CID 103835619
3-[(3-amino-2,2-dimethyl-3-oxopropyl)sulfamoyl]-4-methylbenzoic acid
CID 106275642
4-methyl-3-(5-methylsulfanylpentylsulfamoyl)benzoic acid
CID 104920938
4-methyl-3-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43214879
3-(5-hydroxypentylsulfamoyl)-4-methylbenzoic acid
CID 107316564
3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-4-methylbenzoic acid
CID 43214883
4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]-N-methylbenzamide
CID 103835608
4-methyl-3-(octylsulfamoyl)benzoic acid
CID 100820248
3-(hydrazinesulfonyl)-4-methylbenzoic acid
CID 12639642
4-methyl-3-(pent-3-ynylsulfamoyl)benzoic acid
CID 116642723
2-[4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]phenyl]acetic acid
CID 106244692

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]-4-methylbenzoic acid?
The IUPAC name of 3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]-4-methylbenzoic acid (CID 106244678) is 3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]-4-methylbenzoic acid is CSCC(C)(O)CNS(=O)(=O)c1cc(C(=O)O)ccc1C.
What is the InChIKey of 3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]-4-methylbenzoic acid?
The InChIKey is YXEJABGLNOXLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S2/c1-9-4-5-10(12(15)16)6-11(9)21(18,19)14-7-13(2,17)8-20-3/h4-6,14,17H,7-8H2,1-3H3,(H,15,16).
What are the key properties of 3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]-4-methylbenzoic acid?
3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]-4-methylbenzoic acid has a molecular weight of 333.43 g/mol, XLogP of 1.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]-4-methylbenzoic acid is sourced from PubChem (CID 106244678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).