3,4-dimethyl-5-(3-methylpentan-3-ylsulfamoyl)benzoic acid

C15H23NO4S — CID 106328337

IUPAC3,4-dimethyl-5-(3-methylpentan-3-ylsulfamoyl)benzoic acid
SMILESCCC(C)(CC)NS(=O)(=O)c1cc(C(=O)O)cc(C)c1C
InChIInChI=1S/C15H23NO4S/c1-6-15(5,7-2)16-21(19,20)13-9-12(14(17)18)8-10(3)11(13)4/h8-9,16H,6-7H2,1-5H3,(H,17,18)
InChIKeyXTJOOHMDPFAVCT-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.86
Rot. Bonds6

About 3,4-dimethyl-5-(3-methylpentan-3-ylsulfamoyl)benzoic acid

3,4-dimethyl-5-(3-methylpentan-3-ylsulfamoyl)benzoic acid (PubChem CID 106328337) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 3,4-dimethyl-5-(3-methylpentan-3-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3,4-dimethyl-5-(3-methylpentan-3-ylsulfamoyl)benzoic acid
PubChem CID106328337
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name3,4-dimethyl-5-(3-methylpentan-3-ylsulfamoyl)benzoic acid
SMILESCCC(C)(CC)NS(=O)(=O)c1cc(C(=O)O)cc(C)c1C
InChIInChI=1S/C15H23NO4S/c1-6-15(5,7-2)16-21(19,20)13-9-12(14(17)18)8-10(3)11(13)4/h8-9,16H,6-7H2,1-5H3,(H,17,18)
InChIKeyXTJOOHMDPFAVCT-UHFFFAOYSA-N
XLogP2.86
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 64551163
3-fluoro-5-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4-methylbenzoic acid
CID 64551365
3-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4-methylbenzoic acid
CID 64550339
5-(aminomethyl)-2,3-dimethyl-N-(3-methylpentan-3-yl)benzenesulfonamide
CID 106331812
3-[(1-hydroxy-3-methylpentan-3-yl)sulfamoyl]-4-methylbenzoic acid
CID 106168429
3-(2,3-dihydroxypropylsulfamoyl)-4,5-dimethylbenzoic acid
CID 66169951
3-(4-hydroxybutan-2-ylsulfamoyl)-4,5-dimethylbenzoic acid
CID 83176295
3,4-dimethyl-5-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid
CID 82712683
3,4-dimethyl-5-[[3-(methylamino)-3-oxopropyl]sulfamoyl]benzoic acid
CID 61067603
3-[(3-hydroxy-2-methylpropyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 65033957
3-butan-2-ylsulfonyl-4,5-dimethylbenzoic acid
CID 43140705
3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 106168362

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-(3-methylpentan-3-ylsulfamoyl)benzoic acid?
The IUPAC name of 3,4-dimethyl-5-(3-methylpentan-3-ylsulfamoyl)benzoic acid (CID 106328337) is 3,4-dimethyl-5-(3-methylpentan-3-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 3,4-dimethyl-5-(3-methylpentan-3-ylsulfamoyl)benzoic acid?
The canonical SMILES for 3,4-dimethyl-5-(3-methylpentan-3-ylsulfamoyl)benzoic acid is CCC(C)(CC)NS(=O)(=O)c1cc(C(=O)O)cc(C)c1C.
What is the InChIKey of 3,4-dimethyl-5-(3-methylpentan-3-ylsulfamoyl)benzoic acid?
The InChIKey is XTJOOHMDPFAVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-6-15(5,7-2)16-21(19,20)13-9-12(14(17)18)8-10(3)11(13)4/h8-9,16H,6-7H2,1-5H3,(H,17,18).
What are the key properties of 3,4-dimethyl-5-(3-methylpentan-3-ylsulfamoyl)benzoic acid?
3,4-dimethyl-5-(3-methylpentan-3-ylsulfamoyl)benzoic acid has a molecular weight of 313.42 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-(3-methylpentan-3-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 106328337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).