N-[3-[5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenyl]methanesulfonamide

C23H20FN3O3S — CID 18560737

IUPACN-[3-[5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(C2=NN3C(C2)c2ccccc2OC3c2ccc(F)cc2)c1
InChIInChI=1S/C23H20FN3O3S/c1-31(28,29)26-18-6-4-5-16(13-18)20-14-21-19-7-2-3-8-22(19)30-23(27(21)25-20)15-9-11-17(24)12-10-15/h2-13,21,23,26H,14H2,1H3
InChIKeyIAMAPSZJPUDCCM-UHFFFAOYSA-N
MW437.50 g/mol
LogP4.44
Rot. Bonds4

About N-[3-[5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenyl]methanesulfonamide

N-[3-[5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenyl]methanesulfonamide (PubChem CID 18560737) has the molecular formula C23H20FN3O3S and a molecular weight of 437.50 g/mol. Its IUPAC name is N-[3-[5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenyl]methanesulfonamide
PubChem CID18560737
Molecular FormulaC23H20FN3O3S
Molecular Weight437.50 g/mol
Exact Mass437.12
IUPAC NameN-[3-[5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(C2=NN3C(C2)c2ccccc2OC3c2ccc(F)cc2)c1
InChIInChI=1S/C23H20FN3O3S/c1-31(28,29)26-18-6-4-5-16(13-18)20-14-21-19-7-2-3-8-22(19)30-23(27(21)25-20)15-9-11-17(24)12-10-15/h2-13,21,23,26H,14H2,1H3
InChIKeyIAMAPSZJPUDCCM-UHFFFAOYSA-N
XLogP4.44
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(5S,10bR)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenyl]methanesulfonamide
CID 98309131
N-[3-[(5R,10bR)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenyl]methanesulfonamide
CID 41030554
5-(4-fluorophenyl)-2-(4-phenylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 5102440
N-[3-[(3R)-3-(4-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081242
(5S,10bS)-2-(1,3-benzodioxol-5-yl)-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7530073
(5R,10bR)-5-(4-fluorophenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11891572
5-(3-fluorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 5109907
(5R,10bS)-2,5-diphenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7064190
N-[3-[(3S)-3-(2-fluorophenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41043565
(5R,10bS)-2-(4-fluorophenyl)-5-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7420271
(5R,10bS)-5-(4-ethoxyphenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7182329
(5S,10bR)-2-(4-ethoxyphenyl)-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7232542

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenyl]methanesulfonamide (CID 18560737) is N-[3-[5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(C2=NN3C(C2)c2ccccc2OC3c2ccc(F)cc2)c1.
What is the InChIKey of N-[3-[5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenyl]methanesulfonamide?
The InChIKey is IAMAPSZJPUDCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O3S/c1-31(28,29)26-18-6-4-5-16(13-18)20-14-21-19-7-2-3-8-22(19)30-23(27(21)25-20)15-9-11-17(24)12-10-15/h2-13,21,23,26H,14H2,1H3.
What are the key properties of N-[3-[5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenyl]methanesulfonamide?
N-[3-[5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenyl]methanesulfonamide has a molecular weight of 437.50 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 18560737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).