N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-fluorobenzenesulfonamide

C25H18BrClFN5O2S — CID 21068166

IUPACN-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)cc1)c1ccccc1F
InChIInChI=1S/C25H18BrClFN5O2S/c26-19-15-30-33-24(13-22(31-25(19)33)18-5-1-2-6-20(18)27)29-14-16-9-11-17(12-10-16)32-36(34,35)23-8-4-3-7-21(23)28/h1-13,15,29,32H,14H2
InChIKeyZVGZCZQUYKETHC-UHFFFAOYSA-N
MW586.87 g/mol
LogP6.36
Rot. Bonds7

About N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-fluorobenzenesulfonamide

N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-fluorobenzenesulfonamide (PubChem CID 21068166) has the molecular formula C25H18BrClFN5O2S and a molecular weight of 586.87 g/mol. Its IUPAC name is N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-fluorobenzenesulfonamide
PubChem CID21068166
Molecular FormulaC25H18BrClFN5O2S
Molecular Weight586.87 g/mol
Exact Mass585.00
IUPAC NameN-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)cc1)c1ccccc1F
InChIInChI=1S/C25H18BrClFN5O2S/c26-19-15-30-33-24(13-22(31-25(19)33)18-5-1-2-6-20(18)27)29-14-16-9-11-17(12-10-16)32-36(34,35)23-8-4-3-7-21(23)28/h1-13,15,29,32H,14H2
InChIKeyZVGZCZQUYKETHC-UHFFFAOYSA-N
XLogP6.36
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.87
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-fluorobenzenesulfonamide?
The IUPAC name of N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-fluorobenzenesulfonamide (CID 21068166) is N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-fluorobenzenesulfonamide is O=S(=O)(Nc1ccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)cc1)c1ccccc1F.
What is the InChIKey of N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-fluorobenzenesulfonamide?
The InChIKey is ZVGZCZQUYKETHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrClFN5O2S/c26-19-15-30-33-24(13-22(31-25(19)33)18-5-1-2-6-20(18)27)29-14-16-9-11-17(12-10-16)32-36(34,35)23-8-4-3-7-21(23)28/h1-13,15,29,32H,14H2.
What are the key properties of N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-fluorobenzenesulfonamide?
N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-fluorobenzenesulfonamide has a molecular weight of 586.87 g/mol, XLogP of 6.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 21068166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).