2-hydroxy-4-methyl-5-[3-(methylamino)propylsulfamoyl]benzoic acid

C12H18N2O5S — CID 61403390

IUPAC2-hydroxy-4-methyl-5-[3-(methylamino)propylsulfamoyl]benzoic acid
SMILESCNCCCNS(=O)(=O)c1cc(C(=O)O)c(O)cc1C
InChIInChI=1S/C12H18N2O5S/c1-8-6-10(15)9(12(16)17)7-11(8)20(18,19)14-5-3-4-13-2/h6-7,13-15H,3-5H2,1-2H3,(H,16,17)
InChIKeyMIZCRPADEDZUIZ-UHFFFAOYSA-N
MW302.35 g/mol
LogP0.29
Rot. Bonds7

About 2-hydroxy-4-methyl-5-[3-(methylamino)propylsulfamoyl]benzoic acid

2-hydroxy-4-methyl-5-[3-(methylamino)propylsulfamoyl]benzoic acid (PubChem CID 61403390) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is 2-hydroxy-4-methyl-5-[3-(methylamino)propylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-methyl-5-[3-(methylamino)propylsulfamoyl]benzoic acid
PubChem CID61403390
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name2-hydroxy-4-methyl-5-[3-(methylamino)propylsulfamoyl]benzoic acid
SMILESCNCCCNS(=O)(=O)c1cc(C(=O)O)c(O)cc1C
InChIInChI=1S/C12H18N2O5S/c1-8-6-10(15)9(12(16)17)7-11(8)20(18,19)14-5-3-4-13-2/h6-7,13-15H,3-5H2,1-2H3,(H,16,17)
InChIKeyMIZCRPADEDZUIZ-UHFFFAOYSA-N
XLogP0.29
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(3-aminopropylsulfamoyl)-2-hydroxy-4-methylbenzoic acid
CID 62268095
2-hydroxy-4-methyl-5-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]benzoic acid
CID 107266448
5-(2-cyanopropylsulfamoyl)-2-hydroxy-4-methylbenzoic acid
CID 62666189
2-hydroxy-4-methyl-5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid
CID 63966404
2-hydroxy-5-(1-hydroxypropan-2-ylsulfamoyl)-4-methylbenzoic acid
CID 43499094
4,5-dimethoxy-2-methyl-N-[3-(methylamino)propyl]benzenesulfonamide
CID 43605995
5-(hexan-2-ylsulfamoyl)-2-hydroxy-4-methylbenzoic acid
CID 62199832
2,5-dimethyl-N-[3-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 119965080
4-methoxy-2,5-dimethyl-N-[3-(methylamino)propyl]benzenesulfonamide
CID 119964849
2-hydroxy-4-methyl-5-(3-methylpentan-2-ylsulfamoyl)benzoic acid
CID 61395257
2-hydroxy-4-methyl-5-(1,2-oxazol-3-ylmethylsulfamoyl)benzoic acid
CID 81176901
2-hydroxy-5-[[2-(methanesulfonamido)phenyl]sulfamoyl]-4-methylbenzoic acid
CID 55676420

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-methyl-5-[3-(methylamino)propylsulfamoyl]benzoic acid?
The IUPAC name of 2-hydroxy-4-methyl-5-[3-(methylamino)propylsulfamoyl]benzoic acid (CID 61403390) is 2-hydroxy-4-methyl-5-[3-(methylamino)propylsulfamoyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-methyl-5-[3-(methylamino)propylsulfamoyl]benzoic acid?
The canonical SMILES for 2-hydroxy-4-methyl-5-[3-(methylamino)propylsulfamoyl]benzoic acid is CNCCCNS(=O)(=O)c1cc(C(=O)O)c(O)cc1C.
What is the InChIKey of 2-hydroxy-4-methyl-5-[3-(methylamino)propylsulfamoyl]benzoic acid?
The InChIKey is MIZCRPADEDZUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-8-6-10(15)9(12(16)17)7-11(8)20(18,19)14-5-3-4-13-2/h6-7,13-15H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 2-hydroxy-4-methyl-5-[3-(methylamino)propylsulfamoyl]benzoic acid?
2-hydroxy-4-methyl-5-[3-(methylamino)propylsulfamoyl]benzoic acid has a molecular weight of 302.35 g/mol, XLogP of 0.29, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-methyl-5-[3-(methylamino)propylsulfamoyl]benzoic acid is sourced from PubChem (CID 61403390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).