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

C14H21NO4S — CID 43272671

IUPAC3-[butan-2-yl(methyl)sulfamoyl]-4,5-dimethylbenzoic acid
SMILESCCC(C)N(C)S(=O)(=O)c1cc(C(=O)O)cc(C)c1C
InChIInChI=1S/C14H21NO4S/c1-6-10(3)15(5)20(18,19)13-8-12(14(16)17)7-9(2)11(13)4/h7-8,10H,6H2,1-5H3,(H,16,17)
InChIKeyNOZKKABJPDYQNX-UHFFFAOYSA-N
MW299.39 g/mol
LogP2.42
Rot. Bonds5

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

3-[butan-2-yl(methyl)sulfamoyl]-4,5-dimethylbenzoic acid (PubChem CID 43272671) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 3-[butan-2-yl(methyl)sulfamoyl]-4,5-dimethylbenzoic acid.

Molecular Properties

Compound Name3-[butan-2-yl(methyl)sulfamoyl]-4,5-dimethylbenzoic acid
PubChem CID43272671
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name3-[butan-2-yl(methyl)sulfamoyl]-4,5-dimethylbenzoic acid
SMILESCCC(C)N(C)S(=O)(=O)c1cc(C(=O)O)cc(C)c1C
InChIInChI=1S/C14H21NO4S/c1-6-10(3)15(5)20(18,19)13-8-12(14(16)17)7-9(2)11(13)4/h7-8,10H,6H2,1-5H3,(H,16,17)
InChIKeyNOZKKABJPDYQNX-UHFFFAOYSA-N
XLogP2.42
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-butan-2-ylsulfonyl-4,5-dimethylbenzoic acid
CID 43140705
3-[2-hydroxyethyl(methyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 54876272
3-bromo-4-methyl-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid
CID 115985555
3-[methoxy(methyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 43406432
3-[cyclopropyl(ethyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 43243323
3-bromo-5-[ethyl(propan-2-yl)sulfamoyl]-4-methylbenzoic acid
CID 81488453
4-[butan-2-yl(methyl)sulfamoyl]-3-methoxybenzoic acid
CID 102694697
3-(dimethylsulfamoyl)-4,5-dimethyl-N-pentan-3-ylbenzamide
CID 78794431
3-bromo-4-methyl-5-[methyl(2-methylpropyl)sulfamoyl]benzoic acid
CID 81488672
3-butan-2-ylsulfonyl-4-methylbenzoic acid
CID 43140818
ethyl 3-(dimethylsulfamoyl)-4,5-dimethylbenzoate
CID 86921528
3,4-dimethyl-5-(3-methylpentan-3-ylsulfamoyl)benzoic acid
CID 106328337

Frequently Asked Questions

What is the IUPAC name of 3-[butan-2-yl(methyl)sulfamoyl]-4,5-dimethylbenzoic acid?
The IUPAC name of 3-[butan-2-yl(methyl)sulfamoyl]-4,5-dimethylbenzoic acid (CID 43272671) is 3-[butan-2-yl(methyl)sulfamoyl]-4,5-dimethylbenzoic acid.
What is the SMILES notation for 3-[butan-2-yl(methyl)sulfamoyl]-4,5-dimethylbenzoic acid?
The canonical SMILES for 3-[butan-2-yl(methyl)sulfamoyl]-4,5-dimethylbenzoic acid is CCC(C)N(C)S(=O)(=O)c1cc(C(=O)O)cc(C)c1C.
What is the InChIKey of 3-[butan-2-yl(methyl)sulfamoyl]-4,5-dimethylbenzoic acid?
The InChIKey is NOZKKABJPDYQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-6-10(3)15(5)20(18,19)13-8-12(14(16)17)7-9(2)11(13)4/h7-8,10H,6H2,1-5H3,(H,16,17).
What are the key properties of 3-[butan-2-yl(methyl)sulfamoyl]-4,5-dimethylbenzoic acid?
3-[butan-2-yl(methyl)sulfamoyl]-4,5-dimethylbenzoic acid has a molecular weight of 299.39 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butan-2-yl(methyl)sulfamoyl]-4,5-dimethylbenzoic acid is sourced from PubChem (CID 43272671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).