4-ethyl-3-(methylsulfamoyl)benzoic acid

C10H13NO4S — CID 43311481

IUPAC4-ethyl-3-(methylsulfamoyl)benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)NC
InChIInChI=1S/C10H13NO4S/c1-3-7-4-5-8(10(12)13)6-9(7)16(14,15)11-2/h4-6,11H,3H2,1-2H3,(H,12,13)
InChIKeyKSXURHHDVZKAJT-UHFFFAOYSA-N
MW243.28 g/mol
LogP0.86
Rot. Bonds4

About 4-ethyl-3-(methylsulfamoyl)benzoic acid

4-ethyl-3-(methylsulfamoyl)benzoic acid (PubChem CID 43311481) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is 4-ethyl-3-(methylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-ethyl-3-(methylsulfamoyl)benzoic acid
PubChem CID43311481
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name4-ethyl-3-(methylsulfamoyl)benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)NC
InChIInChI=1S/C10H13NO4S/c1-3-7-4-5-8(10(12)13)6-9(7)16(14,15)11-2/h4-6,11H,3H2,1-2H3,(H,12,13)
InChIKeyKSXURHHDVZKAJT-UHFFFAOYSA-N
XLogP0.86
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethyl-3-methylsulfonylbenzoic acid
CID 22597779
4-ethyl-3-(3,3,3-trifluoropropylsulfamoyl)benzoic acid
CID 63226617
4-ethyl-3-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid
CID 60780469
3-(2,2-dimethoxyethylsulfamoyl)-4-ethylbenzoic acid
CID 79538518
4-ethyl-3-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid
CID 82712684
4-ethyl-3-(1,2,4-triazin-3-ylsulfamoyl)benzoic acid
CID 114387125
4-ethyl-3-(2-propan-2-yloxyethylsulfamoyl)benzoic acid
CID 104759141
4-ethyl-3-(thiatriazol-5-ylsulfamoyl)benzoic acid
CID 114911938
4-ethyl-3-[(1-methyl-6-oxo-3-pyridinyl)sulfamoyl]benzoic acid
CID 56796410
4-ethylbenzene-1,3-dicarboxylic acid;methanesulfonic acid
CID 174381547
3,4-difluoro-5-(methylsulfamoyl)benzoic acid
CID 105111222
4-ethyl-3-[(1-ethylpyrazol-4-yl)sulfamoyl]benzoic acid
CID 56813250

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(methylsulfamoyl)benzoic acid?
The IUPAC name of 4-ethyl-3-(methylsulfamoyl)benzoic acid (CID 43311481) is 4-ethyl-3-(methylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-ethyl-3-(methylsulfamoyl)benzoic acid?
The canonical SMILES for 4-ethyl-3-(methylsulfamoyl)benzoic acid is CCc1ccc(C(=O)O)cc1S(=O)(=O)NC.
What is the InChIKey of 4-ethyl-3-(methylsulfamoyl)benzoic acid?
The InChIKey is KSXURHHDVZKAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-3-7-4-5-8(10(12)13)6-9(7)16(14,15)11-2/h4-6,11H,3H2,1-2H3,(H,12,13).
What are the key properties of 4-ethyl-3-(methylsulfamoyl)benzoic acid?
4-ethyl-3-(methylsulfamoyl)benzoic acid has a molecular weight of 243.28 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(methylsulfamoyl)benzoic acid is sourced from PubChem (CID 43311481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).