4-[[methyl(2-methylpropylsulfamoyl)amino]methyl]benzoic acid

C13H20N2O4S — CID 114814469

IUPAC4-[[methyl(2-methylpropylsulfamoyl)amino]methyl]benzoic acid
SMILESCC(C)CNS(=O)(=O)N(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H20N2O4S/c1-10(2)8-14-20(18,19)15(3)9-11-4-6-12(7-5-11)13(16)17/h4-7,10,14H,8-9H2,1-3H3,(H,16,17)
InChIKeyWCUSYUJYHMOEJO-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.31
Rot. Bonds7

About 4-[[methyl(2-methylpropylsulfamoyl)amino]methyl]benzoic acid

4-[[methyl(2-methylpropylsulfamoyl)amino]methyl]benzoic acid (PubChem CID 114814469) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 4-[[methyl(2-methylpropylsulfamoyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[methyl(2-methylpropylsulfamoyl)amino]methyl]benzoic acid
PubChem CID114814469
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name4-[[methyl(2-methylpropylsulfamoyl)amino]methyl]benzoic acid
SMILESCC(C)CNS(=O)(=O)N(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H20N2O4S/c1-10(2)8-14-20(18,19)15(3)9-11-4-6-12(7-5-11)13(16)17/h4-7,10,14H,8-9H2,1-3H3,(H,16,17)
InChIKeyWCUSYUJYHMOEJO-UHFFFAOYSA-N
XLogP1.31
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(Aminomethyl)Benzoic Acid
CID 65526
4-(Acetamidomethyl)benzoic acid
CID 506064
1,4-Benzenedicarboxylic acid, polymer with 1,6-hexanediamine and hexanedioic acid
CID 66636913
4-((Methylamino)carbonyl)benzoic acid
CID 506058
4-{[(Diaminomethylidene)amino]methyl}benzoic acid
CID 506065
4-{[(3-Carboxypropanoyl)amino]methyl}benzoic acid
CID 746513
N-isopropylterephthalamic acid
CID 69903
4-((Benzylamino)methyl)benzoic acid
CID 275548
4-(pyrrolidin-1-ylmethyl)benzoic Acid
CID 1092976
4-(2-Methanesulfonamidoethyl)benzoic acid
CID 7131920
4-[(Dimethylamino)methyl]benzoic acid
CID 826319
1,4-Benzenedicarboxylic acid, compd. with 1,6-hexanediamine (1:1)
CID 102377

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl(2-methylpropylsulfamoyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[methyl(2-methylpropylsulfamoyl)amino]methyl]benzoic acid (CID 114814469) is 4-[[methyl(2-methylpropylsulfamoyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[methyl(2-methylpropylsulfamoyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[methyl(2-methylpropylsulfamoyl)amino]methyl]benzoic acid is CC(C)CNS(=O)(=O)N(C)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[methyl(2-methylpropylsulfamoyl)amino]methyl]benzoic acid?
The InChIKey is WCUSYUJYHMOEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-10(2)8-14-20(18,19)15(3)9-11-4-6-12(7-5-11)13(16)17/h4-7,10,14H,8-9H2,1-3H3,(H,16,17).
What are the key properties of 4-[[methyl(2-methylpropylsulfamoyl)amino]methyl]benzoic acid?
4-[[methyl(2-methylpropylsulfamoyl)amino]methyl]benzoic acid has a molecular weight of 300.38 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl(2-methylpropylsulfamoyl)amino]methyl]benzoic acid is sourced from PubChem (CID 114814469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).