2-[4-amino-3-[4-(dimethylsulfamoyl)phenyl]-1-hydroxy-4-methyl-5-oxopyrazol-1-ium-1-yl]acetic acid

C14H19N4O6S+ — CID 129057158

IUPAC2-[4-amino-3-[4-(dimethylsulfamoyl)phenyl]-1-hydroxy-4-methyl-5-oxopyrazol-1-ium-1-yl]acetic acid
SMILESCN(C)S(=O)(=O)c1ccc(C2=N[N+](O)(CC(=O)O)C(=O)C2(C)N)cc1
InChIInChI=1S/C14H18N4O6S/c1-14(15)12(16-18(22,13(14)21)8-11(19)20)9-4-6-10(7-5-9)25(23,24)17(2)3/h4-7,22H,8,15H2,1-3H3/p+1
InChIKeyBEOVEBVPWLYHBO-UHFFFAOYSA-O
MW371.40 g/mol
LogP-0.81
Rot. Bonds5

About 2-[4-amino-3-[4-(dimethylsulfamoyl)phenyl]-1-hydroxy-4-methyl-5-oxopyrazol-1-ium-1-yl]acetic acid

2-[4-amino-3-[4-(dimethylsulfamoyl)phenyl]-1-hydroxy-4-methyl-5-oxopyrazol-1-ium-1-yl]acetic acid (PubChem CID 129057158) has the molecular formula C14H19N4O6S+ and a molecular weight of 371.40 g/mol. Its IUPAC name is 2-[4-amino-3-[4-(dimethylsulfamoyl)phenyl]-1-hydroxy-4-methyl-5-oxopyrazol-1-ium-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-amino-3-[4-(dimethylsulfamoyl)phenyl]-1-hydroxy-4-methyl-5-oxopyrazol-1-ium-1-yl]acetic acid
PubChem CID129057158
Molecular FormulaC14H19N4O6S+
Molecular Weight371.40 g/mol
Exact Mass371.10
IUPAC Name2-[4-amino-3-[4-(dimethylsulfamoyl)phenyl]-1-hydroxy-4-methyl-5-oxopyrazol-1-ium-1-yl]acetic acid
SMILESCN(C)S(=O)(=O)c1ccc(C2=N[N+](O)(CC(=O)O)C(=O)C2(C)N)cc1
InChIInChI=1S/C14H18N4O6S/c1-14(15)12(16-18(22,13(14)21)8-11(19)20)9-4-6-10(7-5-9)25(23,24)17(2)3/h4-7,22H,8,15H2,1-3H3/p+1
InChIKeyBEOVEBVPWLYHBO-UHFFFAOYSA-O
XLogP-0.81
TPSA150.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-[4-(dimethylsulfamoyl)phenyl]-4-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-5-oxopyrazol-1-yl]acetic acid
CID 129057153
3-(dimethylamino)-3-[4-(dimethylsulfamoyl)phenyl]butanoic acid
CID 64529142
4-N,4-N-dimethylbenzene-1,4-disulfonamide
CID 16784503
[6-amino-5-[4-(dimethylsulfamoyl)phenyl]-3-pyridinyl]boronic acid
CID 164859735
2-[[5-(dimethylsulfamoyl)-2-pyridinyl]amino]oxyacetic acid
CID 103340909
2-chloro-5-[4-(dimethylsulfamoyl)phenyl]benzoic acid
CID 53228824
2-[methyl-(4-phenylphenyl)sulfonylamino]acetic acid
CID 90148129
N,N-dimethylbenzenesulfonamide;2-thiophen-2-ylacetamide
CID 144812219
2-[[5-(dimethylsulfamoyl)-2-pyridinyl]oxy]acetic acid
CID 103341256
3-[4-(dimethylsulfamoyl)anilino]butanoic acid
CID 43453879
N'-(benzenesulfonyl)-N'-methylbutanediamide
CID 101154406
4-amino-3-hydroxy-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 3024163

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-3-[4-(dimethylsulfamoyl)phenyl]-1-hydroxy-4-methyl-5-oxopyrazol-1-ium-1-yl]acetic acid?
The IUPAC name of 2-[4-amino-3-[4-(dimethylsulfamoyl)phenyl]-1-hydroxy-4-methyl-5-oxopyrazol-1-ium-1-yl]acetic acid (CID 129057158) is 2-[4-amino-3-[4-(dimethylsulfamoyl)phenyl]-1-hydroxy-4-methyl-5-oxopyrazol-1-ium-1-yl]acetic acid.
What is the SMILES notation for 2-[4-amino-3-[4-(dimethylsulfamoyl)phenyl]-1-hydroxy-4-methyl-5-oxopyrazol-1-ium-1-yl]acetic acid?
The canonical SMILES for 2-[4-amino-3-[4-(dimethylsulfamoyl)phenyl]-1-hydroxy-4-methyl-5-oxopyrazol-1-ium-1-yl]acetic acid is CN(C)S(=O)(=O)c1ccc(C2=N[N+](O)(CC(=O)O)C(=O)C2(C)N)cc1.
What is the InChIKey of 2-[4-amino-3-[4-(dimethylsulfamoyl)phenyl]-1-hydroxy-4-methyl-5-oxopyrazol-1-ium-1-yl]acetic acid?
The InChIKey is BEOVEBVPWLYHBO-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H18N4O6S/c1-14(15)12(16-18(22,13(14)21)8-11(19)20)9-4-6-10(7-5-9)25(23,24)17(2)3/h4-7,22H,8,15H2,1-3H3/p+1.
What are the key properties of 2-[4-amino-3-[4-(dimethylsulfamoyl)phenyl]-1-hydroxy-4-methyl-5-oxopyrazol-1-ium-1-yl]acetic acid?
2-[4-amino-3-[4-(dimethylsulfamoyl)phenyl]-1-hydroxy-4-methyl-5-oxopyrazol-1-ium-1-yl]acetic acid has a molecular weight of 371.40 g/mol, XLogP of -0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-3-[4-(dimethylsulfamoyl)phenyl]-1-hydroxy-4-methyl-5-oxopyrazol-1-ium-1-yl]acetic acid is sourced from PubChem (CID 129057158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).