3-(2,3-dimethylbutylsulfamoyl)-2-methylbenzoic acid

C14H21NO4S — CID 64570035

IUPAC3-(2,3-dimethylbutylsulfamoyl)-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1S(=O)(=O)NCC(C)C(C)C
InChIInChI=1S/C14H21NO4S/c1-9(2)10(3)8-15-20(18,19)13-7-5-6-12(11(13)4)14(16)17/h5-7,9-10,15H,8H2,1-4H3,(H,16,17)
InChIKeyCQEMYWGJDBNYIH-UHFFFAOYSA-N
MW299.39 g/mol
LogP2.26
Rot. Bonds6

About 3-(2,3-dimethylbutylsulfamoyl)-2-methylbenzoic acid

3-(2,3-dimethylbutylsulfamoyl)-2-methylbenzoic acid (PubChem CID 64570035) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 3-(2,3-dimethylbutylsulfamoyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(2,3-dimethylbutylsulfamoyl)-2-methylbenzoic acid
PubChem CID64570035
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name3-(2,3-dimethylbutylsulfamoyl)-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1S(=O)(=O)NCC(C)C(C)C
InChIInChI=1S/C14H21NO4S/c1-9(2)10(3)8-15-20(18,19)13-7-5-6-12(11(13)4)14(16)17/h5-7,9-10,15H,8H2,1-4H3,(H,16,17)
InChIKeyCQEMYWGJDBNYIH-UHFFFAOYSA-N
XLogP2.26
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-hydroxy-2-methylbutyl)sulfamoyl]-2-methylbenzoic acid
CID 66091996
3-(2,2-dimethoxyethylsulfamoyl)-2-methylbenzoic acid
CID 79548241
3-(4-hydroxypentylsulfamoyl)-2-methylbenzoic acid
CID 106120528
3-(cyanomethylsulfamoyl)-2-methylbenzoic acid
CID 63743988
3-(2-acetamidoethylsulfamoyl)-2-methylbenzoic acid
CID 63742484
3-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]-2-methylbenzoic acid
CID 66186486
3-(but-3-enylsulfamoyl)-2-methylbenzoic acid
CID 113465362
3-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]sulfamoyl]-2-methylbenzoic acid
CID 136531082
3-(3-methoxypropylsulfamoyl)-2-methylbenzoic acid
CID 55230128
N-(2,3-dimethylbutyl)-2-fluorobenzenesulfonamide
CID 64570507
2-N-(2,3-dimethylbutyl)benzene-1,2-disulfonamide
CID 64596836
3-(hex-5-ynylsulfamoyl)-2-methylbenzoic acid
CID 106208962

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylbutylsulfamoyl)-2-methylbenzoic acid?
The IUPAC name of 3-(2,3-dimethylbutylsulfamoyl)-2-methylbenzoic acid (CID 64570035) is 3-(2,3-dimethylbutylsulfamoyl)-2-methylbenzoic acid.
What is the SMILES notation for 3-(2,3-dimethylbutylsulfamoyl)-2-methylbenzoic acid?
The canonical SMILES for 3-(2,3-dimethylbutylsulfamoyl)-2-methylbenzoic acid is Cc1c(C(=O)O)cccc1S(=O)(=O)NCC(C)C(C)C.
What is the InChIKey of 3-(2,3-dimethylbutylsulfamoyl)-2-methylbenzoic acid?
The InChIKey is CQEMYWGJDBNYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-9(2)10(3)8-15-20(18,19)13-7-5-6-12(11(13)4)14(16)17/h5-7,9-10,15H,8H2,1-4H3,(H,16,17).
What are the key properties of 3-(2,3-dimethylbutylsulfamoyl)-2-methylbenzoic acid?
3-(2,3-dimethylbutylsulfamoyl)-2-methylbenzoic acid has a molecular weight of 299.39 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylbutylsulfamoyl)-2-methylbenzoic acid is sourced from PubChem (CID 64570035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).