N-[5-[2-(2,3-difluorophenyl)ethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide

C20H16F2N4O3S — CID 66857608

IUPACN-[5-[2-(2,3-difluorophenyl)ethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide
SMILESO=c1cc(CCc2cccc(F)c2F)nc2cc(NS(=O)(=O)c3ccccc3)[nH]n12
InChIInChI=1S/C20H16F2N4O3S/c21-16-8-4-5-13(20(16)22)9-10-14-11-19(27)26-18(23-14)12-17(24-26)25-30(28,29)15-6-2-1-3-7-15/h1-8,11-12,24-25H,9-10H2
InChIKeyGTYCUTYTTCMHHC-UHFFFAOYSA-N
MW430.44 g/mol
LogP2.89
Rot. Bonds6

About N-[5-[2-(2,3-difluorophenyl)ethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide

N-[5-[2-(2,3-difluorophenyl)ethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide (PubChem CID 66857608) has the molecular formula C20H16F2N4O3S and a molecular weight of 430.44 g/mol. Its IUPAC name is N-[5-[2-(2,3-difluorophenyl)ethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[5-[2-(2,3-difluorophenyl)ethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide
PubChem CID66857608
Molecular FormulaC20H16F2N4O3S
Molecular Weight430.44 g/mol
Exact Mass430.09
IUPAC NameN-[5-[2-(2,3-difluorophenyl)ethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide
SMILESO=c1cc(CCc2cccc(F)c2F)nc2cc(NS(=O)(=O)c3ccccc3)[nH]n12
InChIInChI=1S/C20H16F2N4O3S/c21-16-8-4-5-13(20(16)22)9-10-14-11-19(27)26-18(23-14)12-17(24-26)25-30(28,29)15-6-2-1-3-7-15/h1-8,11-12,24-25H,9-10H2
InChIKeyGTYCUTYTTCMHHC-UHFFFAOYSA-N
XLogP2.89
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2,3-difluorophenyl)ethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide?
The IUPAC name of N-[5-[2-(2,3-difluorophenyl)ethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide (CID 66857608) is N-[5-[2-(2,3-difluorophenyl)ethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[5-[2-(2,3-difluorophenyl)ethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide?
The canonical SMILES for N-[5-[2-(2,3-difluorophenyl)ethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide is O=c1cc(CCc2cccc(F)c2F)nc2cc(NS(=O)(=O)c3ccccc3)[nH]n12.
What is the InChIKey of N-[5-[2-(2,3-difluorophenyl)ethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide?
The InChIKey is GTYCUTYTTCMHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4O3S/c21-16-8-4-5-13(20(16)22)9-10-14-11-19(27)26-18(23-14)12-17(24-26)25-30(28,29)15-6-2-1-3-7-15/h1-8,11-12,24-25H,9-10H2.
What are the key properties of N-[5-[2-(2,3-difluorophenyl)ethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide?
N-[5-[2-(2,3-difluorophenyl)ethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide has a molecular weight of 430.44 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(2,3-difluorophenyl)ethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl]benzenesulfonamide is sourced from PubChem (CID 66857608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).