N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-3,4-difluoro-N-methylbenzenesulfonamide

C14H10ClF2N5O2S — CID 122188260

IUPACN-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-3,4-difluoro-N-methylbenzenesulfonamide
SMILESCN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C14H10ClF2N5O2S/c1-21(25(23,24)10-2-3-11(16)12(17)6-10)18-7-9-8-19-22-5-4-13(15)20-14(9)22/h2-8H,1H3/b18-7+
InChIKeyGYAPNLNBDIIMEC-CNHKJKLMSA-N
MW385.78 g/mol
LogP2.32
Rot. Bonds4

About N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-3,4-difluoro-N-methylbenzenesulfonamide

N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-3,4-difluoro-N-methylbenzenesulfonamide (PubChem CID 122188260) has the molecular formula C14H10ClF2N5O2S and a molecular weight of 385.78 g/mol. Its IUPAC name is N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-3,4-difluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-3,4-difluoro-N-methylbenzenesulfonamide
PubChem CID122188260
Molecular FormulaC14H10ClF2N5O2S
Molecular Weight385.78 g/mol
Exact Mass385.02
IUPAC NameN-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-3,4-difluoro-N-methylbenzenesulfonamide
SMILESCN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C14H10ClF2N5O2S/c1-21(25(23,24)10-2-3-11(16)12(17)6-10)18-7-9-8-19-22-5-4-13(15)20-14(9)22/h2-8H,1H3/b18-7+
InChIKeyGYAPNLNBDIIMEC-CNHKJKLMSA-N
XLogP2.32
TPSA79.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.78
LogP ≤ 52.32
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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Related Compounds

N,2-dimethyl-5-nitro-N-[(E)-[5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methylideneamino]benzenesulfonamide
CID 25169784
3,4-difluoro-N-methyl-N-[(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methylideneamino]benzenesulfonamide
CID 70663569
3,4-difluoro-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylbenzenesulfonamide
CID 47062356
3-chloro-4-fluoro-N,N-dimethylbenzenesulfonamide
CID 697776
3,4-difluoro-N-methyl-N-(2-pyridin-4-ylethyl)benzenesulfonamide
CID 110757618
N-[(5-chlorothiophen-2-yl)methyl]-3,4-difluoro-N-methylbenzenesulfonamide
CID 9302132
N-ethyl-3,4-difluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 54879245
2-chloro-N-methyl-N-(2-methylsulfanylethyl)quinoline-6-sulfonamide
CID 115985763
N-(5-chloro-2-pyridinyl)-3,4-difluorobenzenesulfonamide
CID 19683191
N-(3,4-dichlorophenyl)-2-[(3,4-difluorophenyl)sulfonyl-methylamino]acetamide
CID 30329958
3,4-difluoro-N-methyl-N-(4-oxocyclohexyl)benzenesulfonamide
CID 79119655
N-(3,4-difluorophenyl)-N,4-dimethylbenzenesulfonamide
CID 47387538

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-3,4-difluoro-N-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-3,4-difluoro-N-methylbenzenesulfonamide (CID 122188260) is N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-3,4-difluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-3,4-difluoro-N-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-3,4-difluoro-N-methylbenzenesulfonamide is CN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-3,4-difluoro-N-methylbenzenesulfonamide?
The InChIKey is GYAPNLNBDIIMEC-CNHKJKLMSA-N. The full InChI is InChI=1S/C14H10ClF2N5O2S/c1-21(25(23,24)10-2-3-11(16)12(17)6-10)18-7-9-8-19-22-5-4-13(15)20-14(9)22/h2-8H,1H3/b18-7+.
What are the key properties of N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-3,4-difluoro-N-methylbenzenesulfonamide?
N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-3,4-difluoro-N-methylbenzenesulfonamide has a molecular weight of 385.78 g/mol, XLogP of 2.32, 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]-3,4-difluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 122188260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).