N,2-dimethyl-5-nitro-N-[(E)-(5-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]benzenesulfonamide

C20H17N7O4S — CID 122188273

IUPACN,2-dimethyl-5-nitro-N-[(E)-(5-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]benzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(-c3cccnc3)nc12
InChIInChI=1S/C20H17N7O4S/c1-14-5-6-17(27(28)29)10-19(14)32(30,31)25(2)22-12-16-13-23-26-9-7-18(24-20(16)26)15-4-3-8-21-11-15/h3-13H,1-2H3/b22-12+
InChIKeyZRKHDIABAALLSW-WSDLNYQXSA-N
MW451.47 g/mol
LogP2.66
Rot. Bonds6

About N,2-dimethyl-5-nitro-N-[(E)-(5-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]benzenesulfonamide

N,2-dimethyl-5-nitro-N-[(E)-(5-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]benzenesulfonamide (PubChem CID 122188273) has the molecular formula C20H17N7O4S and a molecular weight of 451.47 g/mol. Its IUPAC name is N,2-dimethyl-5-nitro-N-[(E)-(5-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound NameN,2-dimethyl-5-nitro-N-[(E)-(5-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]benzenesulfonamide
PubChem CID122188273
Molecular FormulaC20H17N7O4S
Molecular Weight451.47 g/mol
Exact Mass451.11
IUPAC NameN,2-dimethyl-5-nitro-N-[(E)-(5-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]benzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(-c3cccnc3)nc12
InChIInChI=1S/C20H17N7O4S/c1-14-5-6-17(27(28)29)10-19(14)32(30,31)25(2)22-12-16-13-23-26-9-7-18(24-20(16)26)15-4-3-8-21-11-15/h3-13H,1-2H3/b22-12+
InChIKeyZRKHDIABAALLSW-WSDLNYQXSA-N
XLogP2.66
TPSA135.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-5-nitro-N-[(E)-(5-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]benzenesulfonamide?
The IUPAC name of N,2-dimethyl-5-nitro-N-[(E)-(5-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]benzenesulfonamide (CID 122188273) is N,2-dimethyl-5-nitro-N-[(E)-(5-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for N,2-dimethyl-5-nitro-N-[(E)-(5-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]benzenesulfonamide?
The canonical SMILES for N,2-dimethyl-5-nitro-N-[(E)-(5-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]benzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(-c3cccnc3)nc12.
What is the InChIKey of N,2-dimethyl-5-nitro-N-[(E)-(5-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]benzenesulfonamide?
The InChIKey is ZRKHDIABAALLSW-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H17N7O4S/c1-14-5-6-17(27(28)29)10-19(14)32(30,31)25(2)22-12-16-13-23-26-9-7-18(24-20(16)26)15-4-3-8-21-11-15/h3-13H,1-2H3/b22-12+.
What are the key properties of N,2-dimethyl-5-nitro-N-[(E)-(5-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]benzenesulfonamide?
N,2-dimethyl-5-nitro-N-[(E)-(5-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]benzenesulfonamide has a molecular weight of 451.47 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-5-nitro-N-[(E)-(5-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 122188273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).