N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-3-fluoro-N-methylbenzenesulfonamide

C14H11ClFN5O2S — CID 122188257

IUPACN-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-3-fluoro-N-methylbenzenesulfonamide
SMILESCN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C14H11ClFN5O2S/c1-20(24(22,23)12-4-2-3-11(16)7-12)17-8-10-9-18-21-6-5-13(15)19-14(10)21/h2-9H,1H3/b17-8+
InChIKeyXSGJTQUYIHJXDM-CAOOACKPSA-N
MW367.79 g/mol
LogP2.18
Rot. Bonds4

About N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-3-fluoro-N-methylbenzenesulfonamide

N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-3-fluoro-N-methylbenzenesulfonamide (PubChem CID 122188257) has the molecular formula C14H11ClFN5O2S and a molecular weight of 367.79 g/mol. Its IUPAC name is N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-3-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-3-fluoro-N-methylbenzenesulfonamide
PubChem CID122188257
Molecular FormulaC14H11ClFN5O2S
Molecular Weight367.79 g/mol
Exact Mass367.03
IUPAC NameN-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-3-fluoro-N-methylbenzenesulfonamide
SMILESCN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C14H11ClFN5O2S/c1-20(24(22,23)12-4-2-3-11(16)7-12)17-8-10-9-18-21-6-5-13(15)19-14(10)21/h2-9H,1H3/b17-8+
InChIKeyXSGJTQUYIHJXDM-CAOOACKPSA-N
XLogP2.18
TPSA79.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.79
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-3-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-3-fluoro-N-methylbenzenesulfonamide (CID 122188257) is N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-3-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-3-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-3-fluoro-N-methylbenzenesulfonamide is CN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-3-fluoro-N-methylbenzenesulfonamide?
The InChIKey is XSGJTQUYIHJXDM-CAOOACKPSA-N. The full InChI is InChI=1S/C14H11ClFN5O2S/c1-20(24(22,23)12-4-2-3-11(16)7-12)17-8-10-9-18-21-6-5-13(15)19-14(10)21/h2-9H,1H3/b17-8+.
What are the key properties of N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-3-fluoro-N-methylbenzenesulfonamide?
N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-3-fluoro-N-methylbenzenesulfonamide has a molecular weight of 367.79 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-3-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 122188257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).