5-(dimethylsulfamoyl)-2-(4-hydroxybutan-2-ylsulfanyl)benzoic acid

C13H19NO5S2 — CID 66104601

IUPAC5-(dimethylsulfamoyl)-2-(4-hydroxybutan-2-ylsulfanyl)benzoic acid
SMILESCC(CCO)Sc1ccc(S(=O)(=O)N(C)C)cc1C(=O)O
InChIInChI=1S/C13H19NO5S2/c1-9(6-7-15)20-12-5-4-10(8-11(12)13(16)17)21(18,19)14(2)3/h4-5,8-9,15H,6-7H2,1-3H3,(H,16,17)
InChIKeyMPASEVOFRVRTDU-UHFFFAOYSA-N
MW333.43 g/mol
LogP1.50
Rot. Bonds7

About 5-(dimethylsulfamoyl)-2-(4-hydroxybutan-2-ylsulfanyl)benzoic acid

5-(dimethylsulfamoyl)-2-(4-hydroxybutan-2-ylsulfanyl)benzoic acid (PubChem CID 66104601) has the molecular formula C13H19NO5S2 and a molecular weight of 333.43 g/mol. Its IUPAC name is 5-(dimethylsulfamoyl)-2-(4-hydroxybutan-2-ylsulfanyl)benzoic acid.

Molecular Properties

Compound Name5-(dimethylsulfamoyl)-2-(4-hydroxybutan-2-ylsulfanyl)benzoic acid
PubChem CID66104601
Molecular FormulaC13H19NO5S2
Molecular Weight333.43 g/mol
Exact Mass333.07
IUPAC Name5-(dimethylsulfamoyl)-2-(4-hydroxybutan-2-ylsulfanyl)benzoic acid
SMILESCC(CCO)Sc1ccc(S(=O)(=O)N(C)C)cc1C(=O)O
InChIInChI=1S/C13H19NO5S2/c1-9(6-7-15)20-12-5-4-10(8-11(12)13(16)17)21(18,19)14(2)3/h4-5,8-9,15H,6-7H2,1-3H3,(H,16,17)
InChIKeyMPASEVOFRVRTDU-UHFFFAOYSA-N
XLogP1.50
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-3-(4-hydroxybutan-2-ylsulfanyl)-N,N-dimethylbenzenesulfonamide
CID 82901550
5-(dimethylsulfamoyl)-2-ethylsulfanylbenzoic acid
CID 61379170
2-butan-2-ylsulfanyl-5-sulfamoylbenzoic acid
CID 43322728
2-chloro-5-(dimethylsulfamoyl)benzoic acid
CID 2324784
5-(dimethylsulfamoyl)-2-(propan-2-ylamino)benzoic acid
CID 60702313
4-(1-hydroxypropan-2-ylsulfanyl)-N,N-dimethyl-3-nitrobenzenesulfonamide
CID 115701984
2-chloro-5-[4-(dimethylsulfamoyl)phenyl]benzoic acid
CID 53228824
2-(1-cyclopropylethylamino)-5-(dimethylsulfamoyl)benzoic acid
CID 60661669
6-(dimethylsulfamoyl)-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid
CID 4645947
2-amino-5-[methyl(propan-2-yl)sulfamoyl]benzoic acid
CID 154206653
4-[(4-hydroxy-2-methylbutyl)amino]-N,N-dimethylbenzenesulfonamide
CID 66107751
2-chloro-5-[methyl(3-methylbutyl)sulfamoyl]benzoic acid
CID 60951203

Frequently Asked Questions

What is the IUPAC name of 5-(dimethylsulfamoyl)-2-(4-hydroxybutan-2-ylsulfanyl)benzoic acid?
The IUPAC name of 5-(dimethylsulfamoyl)-2-(4-hydroxybutan-2-ylsulfanyl)benzoic acid (CID 66104601) is 5-(dimethylsulfamoyl)-2-(4-hydroxybutan-2-ylsulfanyl)benzoic acid.
What is the SMILES notation for 5-(dimethylsulfamoyl)-2-(4-hydroxybutan-2-ylsulfanyl)benzoic acid?
The canonical SMILES for 5-(dimethylsulfamoyl)-2-(4-hydroxybutan-2-ylsulfanyl)benzoic acid is CC(CCO)Sc1ccc(S(=O)(=O)N(C)C)cc1C(=O)O.
What is the InChIKey of 5-(dimethylsulfamoyl)-2-(4-hydroxybutan-2-ylsulfanyl)benzoic acid?
The InChIKey is MPASEVOFRVRTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S2/c1-9(6-7-15)20-12-5-4-10(8-11(12)13(16)17)21(18,19)14(2)3/h4-5,8-9,15H,6-7H2,1-3H3,(H,16,17).
What are the key properties of 5-(dimethylsulfamoyl)-2-(4-hydroxybutan-2-ylsulfanyl)benzoic acid?
5-(dimethylsulfamoyl)-2-(4-hydroxybutan-2-ylsulfanyl)benzoic acid has a molecular weight of 333.43 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylsulfamoyl)-2-(4-hydroxybutan-2-ylsulfanyl)benzoic acid is sourced from PubChem (CID 66104601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).