3-[(3-amino-2,2-dimethyl-3-oxopropyl)sulfamoyl]-4-methylbenzoic acid

C13H18N2O5S — CID 106275642

IUPAC3-[(3-amino-2,2-dimethyl-3-oxopropyl)sulfamoyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)NCC(C)(C)C(N)=O
InChIInChI=1S/C13H18N2O5S/c1-8-4-5-9(11(16)17)6-10(8)21(19,20)15-7-13(2,3)12(14)18/h4-6,15H,7H2,1-3H3,(H2,14,18)(H,16,17)
InChIKeyZBYAOJSTVOQOLD-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.48
Rot. Bonds6

About 3-[(3-amino-2,2-dimethyl-3-oxopropyl)sulfamoyl]-4-methylbenzoic acid

3-[(3-amino-2,2-dimethyl-3-oxopropyl)sulfamoyl]-4-methylbenzoic acid (PubChem CID 106275642) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 3-[(3-amino-2,2-dimethyl-3-oxopropyl)sulfamoyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(3-amino-2,2-dimethyl-3-oxopropyl)sulfamoyl]-4-methylbenzoic acid
PubChem CID106275642
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name3-[(3-amino-2,2-dimethyl-3-oxopropyl)sulfamoyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)NCC(C)(C)C(N)=O
InChIInChI=1S/C13H18N2O5S/c1-8-4-5-9(11(16)17)6-10(8)21(19,20)15-7-13(2,3)12(14)18/h4-6,15H,7H2,1-3H3,(H2,14,18)(H,16,17)
InChIKeyZBYAOJSTVOQOLD-UHFFFAOYSA-N
XLogP0.48
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid
CID 29043972
3-(hydrazinesulfonyl)-4-methylbenzoic acid
CID 12639642
3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]-4-methylbenzoic acid
CID 106244678
4-methyl-3-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43214879
3-(5-hydroxypentylsulfamoyl)-4-methylbenzoic acid
CID 107316564
4-methyl-3-(octylsulfamoyl)benzoic acid
CID 100820248
3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-4-methylbenzoic acid
CID 43214883
3-[(5-carbamothioyl-2-chlorophenyl)sulfonylamino]-2,2-dimethylpropanamide
CID 106277456
6-[(3-amino-2,2-dimethyl-3-oxopropyl)sulfamoyl]pyridine-3-carboxylic acid
CID 106275719
5-amino-2-[(3-amino-2,2-dimethyl-3-oxopropyl)sulfamoyl]benzoic acid
CID 106274852
4-methyl-3-(pent-3-ynylsulfamoyl)benzoic acid
CID 116642723
4-methyl-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid
CID 115588864

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-2,2-dimethyl-3-oxopropyl)sulfamoyl]-4-methylbenzoic acid?
The IUPAC name of 3-[(3-amino-2,2-dimethyl-3-oxopropyl)sulfamoyl]-4-methylbenzoic acid (CID 106275642) is 3-[(3-amino-2,2-dimethyl-3-oxopropyl)sulfamoyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(3-amino-2,2-dimethyl-3-oxopropyl)sulfamoyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[(3-amino-2,2-dimethyl-3-oxopropyl)sulfamoyl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1S(=O)(=O)NCC(C)(C)C(N)=O.
What is the InChIKey of 3-[(3-amino-2,2-dimethyl-3-oxopropyl)sulfamoyl]-4-methylbenzoic acid?
The InChIKey is ZBYAOJSTVOQOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-8-4-5-9(11(16)17)6-10(8)21(19,20)15-7-13(2,3)12(14)18/h4-6,15H,7H2,1-3H3,(H2,14,18)(H,16,17).
What are the key properties of 3-[(3-amino-2,2-dimethyl-3-oxopropyl)sulfamoyl]-4-methylbenzoic acid?
3-[(3-amino-2,2-dimethyl-3-oxopropyl)sulfamoyl]-4-methylbenzoic acid has a molecular weight of 314.36 g/mol, XLogP of 0.48, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-2,2-dimethyl-3-oxopropyl)sulfamoyl]-4-methylbenzoic acid is sourced from PubChem (CID 106275642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).