N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide

C15H13ClN6O4S — CID 122188249

IUPACN-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)nc12
InChIInChI=1S/C15H13ClN6O4S/c1-10-3-4-12(22(23)24)7-13(10)27(25,26)20(2)17-8-11-9-18-21-6-5-14(16)19-15(11)21/h3-9H,1-2H3/b17-8+
InChIKeyQATNWRWOYYFNQO-CAOOACKPSA-N
MW408.83 g/mol
LogP2.25
Rot. Bonds5

About N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide

N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide (PubChem CID 122188249) has the molecular formula C15H13ClN6O4S and a molecular weight of 408.83 g/mol. Its IUPAC name is N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide
PubChem CID122188249
Molecular FormulaC15H13ClN6O4S
Molecular Weight408.83 g/mol
Exact Mass408.04
IUPAC NameN-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)nc12
InChIInChI=1S/C15H13ClN6O4S/c1-10-3-4-12(22(23)24)7-13(10)27(25,26)20(2)17-8-11-9-18-21-6-5-14(16)19-15(11)21/h3-9H,1-2H3/b17-8+
InChIKeyQATNWRWOYYFNQO-CAOOACKPSA-N
XLogP2.25
TPSA123.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.83
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide (CID 122188249) is N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)nc12.
What is the InChIKey of N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide?
The InChIKey is QATNWRWOYYFNQO-CAOOACKPSA-N. The full InChI is InChI=1S/C15H13ClN6O4S/c1-10-3-4-12(22(23)24)7-13(10)27(25,26)20(2)17-8-11-9-18-21-6-5-14(16)19-15(11)21/h3-9H,1-2H3/b17-8+.
What are the key properties of N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide?
N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide has a molecular weight of 408.83 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 122188249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).