2-[4-[4-[(4-nitrophenyl)sulfonylamino]anilino]pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid

C19H15N7O6S — CID 71539985

IUPAC2-[4-[4-[(4-nitrophenyl)sulfonylamino]anilino]pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid
SMILESO=C(O)Cn1ncc2c(Nc3ccc(NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)cc3)ncnc21
InChIInChI=1S/C19H15N7O6S/c27-17(28)10-25-19-16(9-22-25)18(20-11-21-19)23-12-1-3-13(4-2-12)24-33(31,32)15-7-5-14(6-8-15)26(29)30/h1-9,11,24H,10H2,(H,27,28)(H,20,21,23)
InChIKeyWQKBYTOXUYNRIJ-UHFFFAOYSA-N
MW469.44 g/mol
LogP2.36
Rot. Bonds8

About 2-[4-[4-[(4-nitrophenyl)sulfonylamino]anilino]pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid

2-[4-[4-[(4-nitrophenyl)sulfonylamino]anilino]pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid (PubChem CID 71539985) has the molecular formula C19H15N7O6S and a molecular weight of 469.44 g/mol. Its IUPAC name is 2-[4-[4-[(4-nitrophenyl)sulfonylamino]anilino]pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[(4-nitrophenyl)sulfonylamino]anilino]pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid
PubChem CID71539985
Molecular FormulaC19H15N7O6S
Molecular Weight469.44 g/mol
Exact Mass469.08
IUPAC Name2-[4-[4-[(4-nitrophenyl)sulfonylamino]anilino]pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid
SMILESO=C(O)Cn1ncc2c(Nc3ccc(NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)cc3)ncnc21
InChIInChI=1S/C19H15N7O6S/c27-17(28)10-25-19-16(9-22-25)18(20-11-21-19)23-12-1-3-13(4-2-12)24-33(31,32)15-7-5-14(6-8-15)26(29)30/h1-9,11,24H,10H2,(H,27,28)(H,20,21,23)
InChIKeyWQKBYTOXUYNRIJ-UHFFFAOYSA-N
XLogP2.36
TPSA182.24 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.44
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[(2-methylimidazo[1,2-a]pyridin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
CID 56794809
N-(4-nitrophenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine
CID 91407901
N-ethyl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 2225731
4-ethyl-N-(4-nitrophenyl)benzenesulfonamide
CID 22774107
2-(5-methyl-4-nitropyrazol-1-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 19522441
N-(4-nitrophenyl)pyrimidine-2-sulfonamide
CID 172600186
N-[4-(benzenesulfonamido)phenyl]-4-nitrobenzamide
CID 4230434
4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid
CID 693338
N-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 930210
1-[4-[4-(benzenesulfonamido)phenyl]sulfonylphenyl]-3-(4-nitrophenyl)urea
CID 156902705
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-nitrobenzenesulfonamide
CID 122297886
N-butyl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 4294887

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(4-nitrophenyl)sulfonylamino]anilino]pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[4-[(4-nitrophenyl)sulfonylamino]anilino]pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid (CID 71539985) is 2-[4-[4-[(4-nitrophenyl)sulfonylamino]anilino]pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-[(4-nitrophenyl)sulfonylamino]anilino]pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[4-[(4-nitrophenyl)sulfonylamino]anilino]pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid is O=C(O)Cn1ncc2c(Nc3ccc(NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)cc3)ncnc21.
What is the InChIKey of 2-[4-[4-[(4-nitrophenyl)sulfonylamino]anilino]pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid?
The InChIKey is WQKBYTOXUYNRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N7O6S/c27-17(28)10-25-19-16(9-22-25)18(20-11-21-19)23-12-1-3-13(4-2-12)24-33(31,32)15-7-5-14(6-8-15)26(29)30/h1-9,11,24H,10H2,(H,27,28)(H,20,21,23).
What are the key properties of 2-[4-[4-[(4-nitrophenyl)sulfonylamino]anilino]pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid?
2-[4-[4-[(4-nitrophenyl)sulfonylamino]anilino]pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid has a molecular weight of 469.44 g/mol, XLogP of 2.36, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(4-nitrophenyl)sulfonylamino]anilino]pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid is sourced from PubChem (CID 71539985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).