4-ethyl-3-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid

C15H23NO4S — CID 63981719

IUPAC4-ethyl-3-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)N(C)C(C)(C)CC
InChIInChI=1S/C15H23NO4S/c1-6-11-8-9-12(14(17)18)10-13(11)21(19,20)16(5)15(3,4)7-2/h8-10H,6-7H2,1-5H3,(H,17,18)
InChIKeyLAUGJCCBAIROAB-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.76
Rot. Bonds6

About 4-ethyl-3-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid

4-ethyl-3-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid (PubChem CID 63981719) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 4-ethyl-3-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-ethyl-3-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid
PubChem CID63981719
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name4-ethyl-3-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)N(C)C(C)(C)CC
InChIInChI=1S/C15H23NO4S/c1-6-11-8-9-12(14(17)18)10-13(11)21(19,20)16(5)15(3,4)7-2/h8-10H,6-7H2,1-5H3,(H,17,18)
InChIKeyLAUGJCCBAIROAB-UHFFFAOYSA-N
XLogP2.76
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-ethylbenzoic acid
CID 63694476
3-[(2-amino-2-oxoethyl)-methylsulfamoyl]-4-ethylbenzoic acid
CID 43374042
4-ethyl-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
CID 115985490
4-ethyl-3-methylsulfonylbenzoic acid
CID 22597779
3-bromo-4-methyl-5-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid
CID 81479875
3-[1-cyanopropan-2-yl(methyl)sulfamoyl]-4-ethylbenzoic acid
CID 63223353
4-ethyl-3-(methylsulfamoyl)benzoic acid
CID 43311481
4-ethyl-3-(3-methylbutylsulfonyl)benzoic acid
CID 43312377
2-(ethylaminomethyl)-5-fluoro-N-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 102920813
4-ethyl-3-[propyl(prop-2-ynyl)sulfamoyl]benzoic acid
CID 78969934
2-hydroxy-5-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid
CID 63983665
3-[(E)-but-2-enyl]sulfonyl-4-ethylbenzoic acid
CID 43312415

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid?
The IUPAC name of 4-ethyl-3-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid (CID 63981719) is 4-ethyl-3-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-ethyl-3-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-ethyl-3-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid is CCc1ccc(C(=O)O)cc1S(=O)(=O)N(C)C(C)(C)CC.
What is the InChIKey of 4-ethyl-3-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid?
The InChIKey is LAUGJCCBAIROAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-6-11-8-9-12(14(17)18)10-13(11)21(19,20)16(5)15(3,4)7-2/h8-10H,6-7H2,1-5H3,(H,17,18).
What are the key properties of 4-ethyl-3-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid?
4-ethyl-3-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid has a molecular weight of 313.42 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 63981719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).