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

C23H20N4O5S — CID 98309131

IUPACN-[3-[(5S,10bR)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(C2=NN3[C@H](C2)c2ccccc2O[C@H]3c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C23H20N4O5S/c1-33(30,31)25-17-8-4-6-15(12-17)20-14-21-19-10-2-3-11-22(19)32-23(26(21)24-20)16-7-5-9-18(13-16)27(28)29/h2-13,21,23,25H,14H2,1H3/t21-,23+/m1/s1
InChIKeyWUQTVPXIKHLBIZ-GGAORHGYSA-N
MW464.50 g/mol
LogP4.21
Rot. Bonds5

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

N-[3-[(5S,10bR)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenyl]methanesulfonamide (PubChem CID 98309131) has the molecular formula C23H20N4O5S and a molecular weight of 464.50 g/mol. Its IUPAC name is N-[3-[(5S,10bR)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(5S,10bR)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenyl]methanesulfonamide
PubChem CID98309131
Molecular FormulaC23H20N4O5S
Molecular Weight464.50 g/mol
Exact Mass464.12
IUPAC NameN-[3-[(5S,10bR)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(C2=NN3[C@H](C2)c2ccccc2O[C@H]3c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C23H20N4O5S/c1-33(30,31)25-17-8-4-6-15(12-17)20-14-21-19-10-2-3-11-22(19)32-23(26(21)24-20)16-7-5-9-18(13-16)27(28)29/h2-13,21,23,25H,14H2,1H3/t21-,23+/m1/s1
InChIKeyWUQTVPXIKHLBIZ-GGAORHGYSA-N
XLogP4.21
TPSA114.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(5R,10bR)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenyl]methanesulfonamide
CID 41030554
(5S,10bR)-5-(3-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7157971
N-[3-[5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenyl]methanesulfonamide
CID 18560737
(5S,10bR)-2-(furan-2-yl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7160039
(5R,10bS)-2-(furan-2-yl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 6555152
(5S,10bR)-2-(2,5-dimethylphenyl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7574506
N-[3-[(3R)-2-ethylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 27655971
N-[3-[(3S)-2-ethylsulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 27655974
(5R,10bS)-2-naphthalen-1-yl-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 25277104
(5R,10bR)-5-(3-nitrophenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40925320
(5S,10bR)-9-bromo-2-(3-methoxyphenyl)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124915488
9-bromo-2-naphthalen-2-yl-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 5062761

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5S,10bR)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(5S,10bR)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenyl]methanesulfonamide (CID 98309131) is N-[3-[(5S,10bR)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(5S,10bR)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(5S,10bR)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(C2=NN3[C@H](C2)c2ccccc2O[C@H]3c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[3-[(5S,10bR)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenyl]methanesulfonamide?
The InChIKey is WUQTVPXIKHLBIZ-GGAORHGYSA-N. The full InChI is InChI=1S/C23H20N4O5S/c1-33(30,31)25-17-8-4-6-15(12-17)20-14-21-19-10-2-3-11-22(19)32-23(26(21)24-20)16-7-5-9-18(13-16)27(28)29/h2-13,21,23,25H,14H2,1H3/t21-,23+/m1/s1.
What are the key properties of N-[3-[(5S,10bR)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenyl]methanesulfonamide?
N-[3-[(5S,10bR)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenyl]methanesulfonamide has a molecular weight of 464.50 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5S,10bR)-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 98309131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).