4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzenesulfonamide

C19H15BrFN5O2S — CID 21066313

IUPAC4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1
InChIInChI=1S/C19H15BrFN5O2S/c20-15-11-24-26-18(23-10-12-5-7-13(8-6-12)29(22,27)28)9-17(25-19(15)26)14-3-1-2-4-16(14)21/h1-9,11,23H,10H2,(H2,22,27,28)
InChIKeyKCBSHRFWJWRGFN-UHFFFAOYSA-N
MW476.33 g/mol
LogP3.56
Rot. Bonds5

About 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzenesulfonamide

4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzenesulfonamide (PubChem CID 21066313) has the molecular formula C19H15BrFN5O2S and a molecular weight of 476.33 g/mol. Its IUPAC name is 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzenesulfonamide
PubChem CID21066313
Molecular FormulaC19H15BrFN5O2S
Molecular Weight476.33 g/mol
Exact Mass475.01
IUPAC Name4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1
InChIInChI=1S/C19H15BrFN5O2S/c20-15-11-24-26-18(23-10-12-5-7-13(8-6-12)29(22,27)28)9-17(25-19(15)26)14-3-1-2-4-16(14)21/h1-9,11,23H,10H2,(H2,22,27,28)
InChIKeyKCBSHRFWJWRGFN-UHFFFAOYSA-N
XLogP3.56
TPSA102.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.33
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzenesulfonamide (CID 21066313) is 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1.
What is the InChIKey of 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzenesulfonamide?
The InChIKey is KCBSHRFWJWRGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrFN5O2S/c20-15-11-24-26-18(23-10-12-5-7-13(8-6-12)29(22,27)28)9-17(25-19(15)26)14-3-1-2-4-16(14)21/h1-9,11,23H,10H2,(H2,22,27,28).
What are the key properties of 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzenesulfonamide?
4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzenesulfonamide has a molecular weight of 476.33 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 21066313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).