4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-hydroxyethyl)benzenesulfonamide

C20H18BrN5O3S — CID 10345375

IUPAC4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-hydroxyethyl)benzenesulfonamide
SMILESO=S(=O)(NCCO)c1ccc(Nc2cc(-c3ccccc3)nc3c(Br)cnn23)cc1
InChIInChI=1S/C20H18BrN5O3S/c21-17-13-22-26-19(12-18(25-20(17)26)14-4-2-1-3-5-14)24-15-6-8-16(9-7-15)30(28,29)23-10-11-27/h1-9,12-13,23-24,27H,10-11H2
InChIKeyIRMRIGFHFDMSGK-UHFFFAOYSA-N
MW488.37 g/mol
LogP3.17
Rot. Bonds7

About 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-hydroxyethyl)benzenesulfonamide

4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-hydroxyethyl)benzenesulfonamide (PubChem CID 10345375) has the molecular formula C20H18BrN5O3S and a molecular weight of 488.37 g/mol. Its IUPAC name is 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-hydroxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-hydroxyethyl)benzenesulfonamide
PubChem CID10345375
Molecular FormulaC20H18BrN5O3S
Molecular Weight488.37 g/mol
Exact Mass487.03
IUPAC Name4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-hydroxyethyl)benzenesulfonamide
SMILESO=S(=O)(NCCO)c1ccc(Nc2cc(-c3ccccc3)nc3c(Br)cnn23)cc1
InChIInChI=1S/C20H18BrN5O3S/c21-17-13-22-26-19(12-18(25-20(17)26)14-4-2-1-3-5-14)24-15-6-8-16(9-7-15)30(28,29)23-10-11-27/h1-9,12-13,23-24,27H,10-11H2
InChIKeyIRMRIGFHFDMSGK-UHFFFAOYSA-N
XLogP3.17
TPSA108.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.37
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-hydroxyethyl)benzenesulfonamide?
The IUPAC name of 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-hydroxyethyl)benzenesulfonamide (CID 10345375) is 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-hydroxyethyl)benzenesulfonamide.
What is the SMILES notation for 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-hydroxyethyl)benzenesulfonamide?
The canonical SMILES for 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-hydroxyethyl)benzenesulfonamide is O=S(=O)(NCCO)c1ccc(Nc2cc(-c3ccccc3)nc3c(Br)cnn23)cc1.
What is the InChIKey of 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-hydroxyethyl)benzenesulfonamide?
The InChIKey is IRMRIGFHFDMSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN5O3S/c21-17-13-22-26-19(12-18(25-20(17)26)14-4-2-1-3-5-14)24-15-6-8-16(9-7-15)30(28,29)23-10-11-27/h1-9,12-13,23-24,27H,10-11H2.
What are the key properties of 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-hydroxyethyl)benzenesulfonamide?
4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-hydroxyethyl)benzenesulfonamide has a molecular weight of 488.37 g/mol, XLogP of 3.17, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-hydroxyethyl)benzenesulfonamide is sourced from PubChem (CID 10345375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).