4-fluoro-N-methyl-3-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]benzenesulfonamide

C20H22FN5O4S — CID 66624914

IUPAC4-fluoro-N-methyl-3-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(F)c(C(=O)N2CCCCC2c2cc3nc(C)cc(=O)n3[nH]2)c1
InChIInChI=1S/C20H22FN5O4S/c1-12-9-19(27)26-18(23-12)11-16(24-26)17-5-3-4-8-25(17)20(28)14-10-13(6-7-15(14)21)31(29,30)22-2/h6-7,9-11,17,22,24H,3-5,8H2,1-2H3
InChIKeyUGYHNUJCKYMAPR-UHFFFAOYSA-N
MW447.49 g/mol
LogP1.75
Rot. Bonds4

About 4-fluoro-N-methyl-3-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]benzenesulfonamide

4-fluoro-N-methyl-3-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]benzenesulfonamide (PubChem CID 66624914) has the molecular formula C20H22FN5O4S and a molecular weight of 447.49 g/mol. Its IUPAC name is 4-fluoro-N-methyl-3-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-methyl-3-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]benzenesulfonamide
PubChem CID66624914
Molecular FormulaC20H22FN5O4S
Molecular Weight447.49 g/mol
Exact Mass447.14
IUPAC Name4-fluoro-N-methyl-3-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(F)c(C(=O)N2CCCCC2c2cc3nc(C)cc(=O)n3[nH]2)c1
InChIInChI=1S/C20H22FN5O4S/c1-12-9-19(27)26-18(23-12)11-16(24-26)17-5-3-4-8-25(17)20(28)14-10-13(6-7-15(14)21)31(29,30)22-2/h6-7,9-11,17,22,24H,3-5,8H2,1-2H3
InChIKeyUGYHNUJCKYMAPR-UHFFFAOYSA-N
XLogP1.75
TPSA116.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2S)-1-benzoylpiperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 56597967
N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-6-fluorophenyl]methanesulfonamide
CID 58029398
N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide
CID 58029478
N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 58029644
N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-5-fluorophenyl]methanesulfonamide
CID 58029809
N-[2-[2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 66624813
N-[2-[(2R)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 56597832
5-(aminosulfonyl)-2-fluoro-N-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]benzamide
CID 136218508
N-ethyl-N-methyl-3-({[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]amino}sulfonyl)benzamide
CID 136233441
N-cyclobutyl-3-({[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]amino}sulfonyl)benzamide
CID 136216828
N-[2-[(2S,4R)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-4-methylpiperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide
CID 56597969
N-[2-[(2S,4S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-4-methylpiperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide
CID 58029493

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-methyl-3-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-methyl-3-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]benzenesulfonamide (CID 66624914) is 4-fluoro-N-methyl-3-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-methyl-3-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-methyl-3-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]benzenesulfonamide is CNS(=O)(=O)c1ccc(F)c(C(=O)N2CCCCC2c2cc3nc(C)cc(=O)n3[nH]2)c1.
What is the InChIKey of 4-fluoro-N-methyl-3-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]benzenesulfonamide?
The InChIKey is UGYHNUJCKYMAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O4S/c1-12-9-19(27)26-18(23-12)11-16(24-26)17-5-3-4-8-25(17)20(28)14-10-13(6-7-15(14)21)31(29,30)22-2/h6-7,9-11,17,22,24H,3-5,8H2,1-2H3.
What are the key properties of 4-fluoro-N-methyl-3-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]benzenesulfonamide?
4-fluoro-N-methyl-3-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]benzenesulfonamide has a molecular weight of 447.49 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-methyl-3-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 66624914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).