3-[2-hydroxyethyl(methyl)sulfamoyl]-4,5-dimethylbenzoic acid

C12H17NO5S — CID 54876272

IUPAC3-[2-hydroxyethyl(methyl)sulfamoyl]-4,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)N(C)CCO)c1C
InChIInChI=1S/C12H17NO5S/c1-8-6-10(12(15)16)7-11(9(8)2)19(17,18)13(3)4-5-14/h6-7,14H,4-5H2,1-3H3,(H,15,16)
InChIKeyCQVFHEOBHKMPTF-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.61
Rot. Bonds5

About 3-[2-hydroxyethyl(methyl)sulfamoyl]-4,5-dimethylbenzoic acid

3-[2-hydroxyethyl(methyl)sulfamoyl]-4,5-dimethylbenzoic acid (PubChem CID 54876272) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 3-[2-hydroxyethyl(methyl)sulfamoyl]-4,5-dimethylbenzoic acid.

Molecular Properties

Compound Name3-[2-hydroxyethyl(methyl)sulfamoyl]-4,5-dimethylbenzoic acid
PubChem CID54876272
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name3-[2-hydroxyethyl(methyl)sulfamoyl]-4,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)N(C)CCO)c1C
InChIInChI=1S/C12H17NO5S/c1-8-6-10(12(15)16)7-11(9(8)2)19(17,18)13(3)4-5-14/h6-7,14H,4-5H2,1-3H3,(H,15,16)
InChIKeyCQVFHEOBHKMPTF-UHFFFAOYSA-N
XLogP0.61
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-5-[2-hydroxyethyl(methyl)sulfamoyl]-4-methylbenzoic acid
CID 54876179
3-[butan-2-yl(methyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 43272671
3-[methoxy(methyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 43406432
3-bromo-5-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-methylbenzoic acid
CID 81479863
4-[2-hydroxyethyl(methyl)sulfamoyl]-5-methylthiophene-2-carboxylic acid
CID 63328778
3-fluoro-4-methyl-5-[methyl(pentyl)sulfamoyl]benzoic acid
CID 43510508
3-fluoro-5-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-4-methylbenzoic acid
CID 43578715
3-(5-hydroxypentylsulfonyl)-4,5-dimethylbenzoic acid
CID 62229233
3-fluoro-5-[2-hydroxyethyl(propyl)sulfamoyl]-4-methylbenzoic acid
CID 60951003
3-[cyclopropyl(ethyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 43243323
4-[2-hydroxyethyl(methyl)sulfamoyl]-3-methylbenzenecarbothioamide
CID 106997808
3-fluoro-5-[3-methoxypropyl(methyl)sulfamoyl]-4-methylbenzoic acid
CID 63008006

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxyethyl(methyl)sulfamoyl]-4,5-dimethylbenzoic acid?
The IUPAC name of 3-[2-hydroxyethyl(methyl)sulfamoyl]-4,5-dimethylbenzoic acid (CID 54876272) is 3-[2-hydroxyethyl(methyl)sulfamoyl]-4,5-dimethylbenzoic acid.
What is the SMILES notation for 3-[2-hydroxyethyl(methyl)sulfamoyl]-4,5-dimethylbenzoic acid?
The canonical SMILES for 3-[2-hydroxyethyl(methyl)sulfamoyl]-4,5-dimethylbenzoic acid is Cc1cc(C(=O)O)cc(S(=O)(=O)N(C)CCO)c1C.
What is the InChIKey of 3-[2-hydroxyethyl(methyl)sulfamoyl]-4,5-dimethylbenzoic acid?
The InChIKey is CQVFHEOBHKMPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-8-6-10(12(15)16)7-11(9(8)2)19(17,18)13(3)4-5-14/h6-7,14H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 3-[2-hydroxyethyl(methyl)sulfamoyl]-4,5-dimethylbenzoic acid?
3-[2-hydroxyethyl(methyl)sulfamoyl]-4,5-dimethylbenzoic acid has a molecular weight of 287.34 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxyethyl(methyl)sulfamoyl]-4,5-dimethylbenzoic acid is sourced from PubChem (CID 54876272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).