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

C19H26N4O8S — CID 129057153

IUPAC2-[3-[4-(dimethylsulfamoyl)phenyl]-4-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-5-oxopyrazol-1-yl]acetic acid
SMILESCN(C)S(=O)(=O)c1ccc(C2=NN(CC(=O)O)C(=O)C2(C)N(O)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H26N4O8S/c1-18(2,3)31-17(27)23(28)19(4)15(20-22(16(19)26)11-14(24)25)12-7-9-13(10-8-12)32(29,30)21(5)6/h7-10,28H,11H2,1-6H3,(H,24,25)
InChIKeyHJJQGYNIRFNZJR-UHFFFAOYSA-N
MW470.50 g/mol
LogP0.95
Rot. Bonds6

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

2-[3-[4-(dimethylsulfamoyl)phenyl]-4-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-5-oxopyrazol-1-yl]acetic acid (PubChem CID 129057153) has the molecular formula C19H26N4O8S and a molecular weight of 470.50 g/mol. Its IUPAC name is 2-[3-[4-(dimethylsulfamoyl)phenyl]-4-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-5-oxopyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-(dimethylsulfamoyl)phenyl]-4-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-5-oxopyrazol-1-yl]acetic acid
PubChem CID129057153
Molecular FormulaC19H26N4O8S
Molecular Weight470.50 g/mol
Exact Mass470.15
IUPAC Name2-[3-[4-(dimethylsulfamoyl)phenyl]-4-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-5-oxopyrazol-1-yl]acetic acid
SMILESCN(C)S(=O)(=O)c1ccc(C2=NN(CC(=O)O)C(=O)C2(C)N(O)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H26N4O8S/c1-18(2,3)31-17(27)23(28)19(4)15(20-22(16(19)26)11-14(24)25)12-7-9-13(10-8-12)32(29,30)21(5)6/h7-10,28H,11H2,1-6H3,(H,24,25)
InChIKeyHJJQGYNIRFNZJR-UHFFFAOYSA-N
XLogP0.95
TPSA157.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(2-amino-2-oxoethyl)-4-methyl-3-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-hydroxycarbamic acid
CID 129057242
tert-butyl N-[3-[3-(dimethylamino)-4-methylsulfonylphenyl]-1,4-dimethyl-5-oxopyrazol-4-yl]-N-hydroxycarbamate
CID 118538468
tert-butyl N-[1,4-dimethyl-3-(3-methylsulfanyl-4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-N-hydroxycarbamate
CID 118538337
2-[4-amino-3-[4-(dimethylsulfamoyl)phenyl]-1-hydroxy-4-methyl-5-oxopyrazol-1-ium-1-yl]acetic acid
CID 129057158
tert-butyl N-[[4-(dimethylsulfamoyl)phenyl]methyl]carbamate
CID 69244104
tert-butyl N-[methyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonylcarbamate
CID 160689143
tert-butyl [(1,4-dimethyl-5-oxo-3-phenylpyrazol-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
CID 118542242
3-(dimethylamino)-3-[4-(dimethylsulfamoyl)phenyl]butanoic acid
CID 64529142
tert-butyl N-hydroxy-N-(5-oxo-3-phenyl-4-propan-2-yl-1H-pyrazol-4-yl)carbamate
CID 129057182
tert-butyl 4-[[4-(4-chlorophenyl)phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 69287682
(2R)-2-tert-butyl-2-[[4-(4-chlorophenyl)phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioic acid
CID 57119776
trans-(1R,3R)-3-[4-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 130448644

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(dimethylsulfamoyl)phenyl]-4-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-5-oxopyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[4-(dimethylsulfamoyl)phenyl]-4-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-5-oxopyrazol-1-yl]acetic acid (CID 129057153) is 2-[3-[4-(dimethylsulfamoyl)phenyl]-4-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-5-oxopyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[4-(dimethylsulfamoyl)phenyl]-4-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-5-oxopyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[4-(dimethylsulfamoyl)phenyl]-4-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-5-oxopyrazol-1-yl]acetic acid is CN(C)S(=O)(=O)c1ccc(C2=NN(CC(=O)O)C(=O)C2(C)N(O)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of 2-[3-[4-(dimethylsulfamoyl)phenyl]-4-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-5-oxopyrazol-1-yl]acetic acid?
The InChIKey is HJJQGYNIRFNZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O8S/c1-18(2,3)31-17(27)23(28)19(4)15(20-22(16(19)26)11-14(24)25)12-7-9-13(10-8-12)32(29,30)21(5)6/h7-10,28H,11H2,1-6H3,(H,24,25).
What are the key properties of 2-[3-[4-(dimethylsulfamoyl)phenyl]-4-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-5-oxopyrazol-1-yl]acetic acid?
2-[3-[4-(dimethylsulfamoyl)phenyl]-4-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-5-oxopyrazol-1-yl]acetic acid has a molecular weight of 470.50 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(dimethylsulfamoyl)phenyl]-4-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-5-oxopyrazol-1-yl]acetic acid is sourced from PubChem (CID 129057153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).