5-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-2,4-dimethylbenzoic acid

C14H21NO5S — CID 43578675

IUPAC5-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-2,4-dimethylbenzoic acid
SMILESCc1cc(C)c(S(=O)(=O)N(CCO)C(C)C)cc1C(=O)O
InChIInChI=1S/C14H21NO5S/c1-9(2)15(5-6-16)21(19,20)13-8-12(14(17)18)10(3)7-11(13)4/h7-9,16H,5-6H2,1-4H3,(H,17,18)
InChIKeyZCBNKODYEGNSKN-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.39
Rot. Bonds6

About 5-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-2,4-dimethylbenzoic acid

5-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-2,4-dimethylbenzoic acid (PubChem CID 43578675) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 5-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-2,4-dimethylbenzoic acid.

Molecular Properties

Compound Name5-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-2,4-dimethylbenzoic acid
PubChem CID43578675
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name5-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-2,4-dimethylbenzoic acid
SMILESCc1cc(C)c(S(=O)(=O)N(CCO)C(C)C)cc1C(=O)O
InChIInChI=1S/C14H21NO5S/c1-9(2)15(5-6-16)21(19,20)13-8-12(14(17)18)10(3)7-11(13)4/h7-9,16H,5-6H2,1-4H3,(H,17,18)
InChIKeyZCBNKODYEGNSKN-UHFFFAOYSA-N
XLogP1.39
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-dimethyl-5-[methyl(3-methylbutyl)sulfamoyl]benzoic acid
CID 60950087
2,4-dimethyl-5-[methyl(pentan-3-yl)sulfamoyl]benzoic acid
CID 43571021
2,4-dimethyl-5-[methyl(pentan-2-yl)sulfamoyl]benzoic acid
CID 43572044
3-fluoro-5-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-4-methylbenzoic acid
CID 43578715
2,4-dimethyl-5-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
CID 115985507
5-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-2,4-dimethylbenzoic acid
CID 107215536
5-(6-hydroxyhexylsulfonyl)-2,4-dimethylbenzoic acid
CID 107704289
2,4-dimethyl-5-[propyl(prop-2-ynyl)sulfamoyl]benzoic acid
CID 78969933
5-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-2-methoxybenzoic acid
CID 43578680
5-bromo-N-(3-hydroxypropyl)-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 61042574
2-bromo-N-(2-hydroxyethyl)-4-methyl-N-propan-2-ylbenzenesulfonamide
CID 43574659
5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-2,4-dimethylbenzoic acid
CID 79237151

Frequently Asked Questions

What is the IUPAC name of 5-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-2,4-dimethylbenzoic acid?
The IUPAC name of 5-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-2,4-dimethylbenzoic acid (CID 43578675) is 5-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-2,4-dimethylbenzoic acid.
What is the SMILES notation for 5-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-2,4-dimethylbenzoic acid?
The canonical SMILES for 5-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-2,4-dimethylbenzoic acid is Cc1cc(C)c(S(=O)(=O)N(CCO)C(C)C)cc1C(=O)O.
What is the InChIKey of 5-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-2,4-dimethylbenzoic acid?
The InChIKey is ZCBNKODYEGNSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-9(2)15(5-6-16)21(19,20)13-8-12(14(17)18)10(3)7-11(13)4/h7-9,16H,5-6H2,1-4H3,(H,17,18).
What are the key properties of 5-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-2,4-dimethylbenzoic acid?
5-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-2,4-dimethylbenzoic acid has a molecular weight of 315.39 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-2,4-dimethylbenzoic acid is sourced from PubChem (CID 43578675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).