2-methyl-3-[methyl(pentan-3-yl)sulfamoyl]benzoic acid

C14H21NO4S — CID 63742981

IUPAC2-methyl-3-[methyl(pentan-3-yl)sulfamoyl]benzoic acid
SMILESCCC(CC)N(C)S(=O)(=O)c1cccc(C(=O)O)c1C
InChIInChI=1S/C14H21NO4S/c1-5-11(6-2)15(4)20(18,19)13-9-7-8-12(10(13)3)14(16)17/h7-9,11H,5-6H2,1-4H3,(H,16,17)
InChIKeyKIFKRKLVQCSTKJ-UHFFFAOYSA-N
MW299.39 g/mol
LogP2.50
Rot. Bonds6

About 2-methyl-3-[methyl(pentan-3-yl)sulfamoyl]benzoic acid

2-methyl-3-[methyl(pentan-3-yl)sulfamoyl]benzoic acid (PubChem CID 63742981) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 2-methyl-3-[methyl(pentan-3-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl(pentan-3-yl)sulfamoyl]benzoic acid
PubChem CID63742981
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name2-methyl-3-[methyl(pentan-3-yl)sulfamoyl]benzoic acid
SMILESCCC(CC)N(C)S(=O)(=O)c1cccc(C(=O)O)c1C
InChIInChI=1S/C14H21NO4S/c1-5-11(6-2)15(4)20(18,19)13-9-7-8-12(10(13)3)14(16)17/h7-9,11H,5-6H2,1-4H3,(H,16,17)
InChIKeyKIFKRKLVQCSTKJ-UHFFFAOYSA-N
XLogP2.50
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Probenecid
CID 4911
4-((Diethylamino)sulfonyl)benzoic acid
CID 14604
4-(Pyrrolidine-1-sulfonyl)benzoic acid
CID 763651
3-[(4-Methylpiperazin-1-yl)sulfonyl]benzoic acid
CID 1081456
4-(Dimethylsulfamoyl)benzoic acid
CID 14572
3-[Bis(2-hydroxyethyl)sulfamoyl]benzoic acid
CID 4280
4-((Dibutylamino)sulfonyl)benzoic acid
CID 11032
3-(Pyrrolidine-1-sulfonyl)benzoic acid
CID 767690
4-Methyl-3-(piperidine-1-sulfonyl)benzoic acid
CID 2057275
3-(Methylsulfamoyl)benzoic acid
CID 252654
4-((Propan-2-yl)sulfamoyl)benzoic acid
CID 615021
4-((4-Methylpiperidin-1-yl)sulfonyl)benzoic acid
CID 787658

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl(pentan-3-yl)sulfamoyl]benzoic acid?
The IUPAC name of 2-methyl-3-[methyl(pentan-3-yl)sulfamoyl]benzoic acid (CID 63742981) is 2-methyl-3-[methyl(pentan-3-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2-methyl-3-[methyl(pentan-3-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 2-methyl-3-[methyl(pentan-3-yl)sulfamoyl]benzoic acid is CCC(CC)N(C)S(=O)(=O)c1cccc(C(=O)O)c1C.
What is the InChIKey of 2-methyl-3-[methyl(pentan-3-yl)sulfamoyl]benzoic acid?
The InChIKey is KIFKRKLVQCSTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-5-11(6-2)15(4)20(18,19)13-9-7-8-12(10(13)3)14(16)17/h7-9,11H,5-6H2,1-4H3,(H,16,17).
What are the key properties of 2-methyl-3-[methyl(pentan-3-yl)sulfamoyl]benzoic acid?
2-methyl-3-[methyl(pentan-3-yl)sulfamoyl]benzoic acid has a molecular weight of 299.39 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl(pentan-3-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 63742981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).