3-[[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-methylsulfamoyl]-4-methylbenzamide

C16H15ClN6O3S — CID 122188265

IUPAC3-[[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-methylsulfamoyl]-4-methylbenzamide
SMILESCc1ccc(C(N)=O)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)nc12
InChIInChI=1S/C16H15ClN6O3S/c1-10-3-4-11(15(18)24)7-13(10)27(25,26)22(2)19-8-12-9-20-23-6-5-14(17)21-16(12)23/h3-9H,1-2H3,(H2,18,24)/b19-8+
InChIKeyFGOFGEICLGDKQL-UFWORHAWSA-N
MW406.86 g/mol
LogP1.44
Rot. Bonds5

About 3-[[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-methylsulfamoyl]-4-methylbenzamide

3-[[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-methylsulfamoyl]-4-methylbenzamide (PubChem CID 122188265) has the molecular formula C16H15ClN6O3S and a molecular weight of 406.86 g/mol. Its IUPAC name is 3-[[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-methylsulfamoyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-methylsulfamoyl]-4-methylbenzamide
PubChem CID122188265
Molecular FormulaC16H15ClN6O3S
Molecular Weight406.86 g/mol
Exact Mass406.06
IUPAC Name3-[[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-methylsulfamoyl]-4-methylbenzamide
SMILESCc1ccc(C(N)=O)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)nc12
InChIInChI=1S/C16H15ClN6O3S/c1-10-3-4-11(15(18)24)7-13(10)27(25,26)22(2)19-8-12-9-20-23-6-5-14(17)21-16(12)23/h3-9H,1-2H3,(H2,18,24)/b19-8+
InChIKeyFGOFGEICLGDKQL-UFWORHAWSA-N
XLogP1.44
TPSA123.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.86
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 3-[[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-methylsulfamoyl]-4-methylbenzamide?
The IUPAC name of 3-[[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-methylsulfamoyl]-4-methylbenzamide (CID 122188265) is 3-[[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-methylsulfamoyl]-4-methylbenzamide.
What is the SMILES notation for 3-[[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-methylsulfamoyl]-4-methylbenzamide?
The canonical SMILES for 3-[[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-methylsulfamoyl]-4-methylbenzamide is Cc1ccc(C(N)=O)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)nc12.
What is the InChIKey of 3-[[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-methylsulfamoyl]-4-methylbenzamide?
The InChIKey is FGOFGEICLGDKQL-UFWORHAWSA-N. The full InChI is InChI=1S/C16H15ClN6O3S/c1-10-3-4-11(15(18)24)7-13(10)27(25,26)22(2)19-8-12-9-20-23-6-5-14(17)21-16(12)23/h3-9H,1-2H3,(H2,18,24)/b19-8+.
What are the key properties of 3-[[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-methylsulfamoyl]-4-methylbenzamide?
3-[[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-methylsulfamoyl]-4-methylbenzamide has a molecular weight of 406.86 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-methylsulfamoyl]-4-methylbenzamide is sourced from PubChem (CID 122188265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).