N-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)benzenesulfonamide;N-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanesulfonamide;N-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanimine

C56H49N6O7S2+3 — CID 91536948

IUPACN-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)benzenesulfonamide;N-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanesulfonamide;N-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanimine
SMILESC1=[N+](c2ccccc2)COc2c1cccc2/C=N/c1ccccc1.CS(=O)(=O)Nc1cccc2c1OC[N+](c1ccccc1)=C2.O=S(=O)(Nc1cccc2c1OC[N+](c1ccccc1)=C2)c1ccccc1
InChIInChI=1S/C21H17N2O.C20H17N2O3S.C15H15N2O3S/c1-3-10-19(11-4-1)22-14-17-8-7-9-18-15-23(16-24-21(17)18)20-12-5-2-6-13-20;23-26(24,18-11-5-2-6-12-18)21-19-13-7-8-16-14-22(15-25-20(16)19)17-9-3-1-4-10-17;1-21(18,19)16-14-9-5-6-12-10-17(11-20-15(12)14)13-7-3-2-4-8-13/h1-15H,16H2;1-14,21H,15H2;2-10,16H,11H2,1H3/q3*+1/b22-14+;;
InChIKeyPGFKAWRIQTVBMW-JYFUHLDJSA-N
MW982.18 g/mol
LogP10.32
Rot. Bonds10

About N-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)benzenesulfonamide;N-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanesulfonamide;N-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanimine

N-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)benzenesulfonamide;N-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanesulfonamide;N-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanimine (PubChem CID 91536948) has the molecular formula C56H49N6O7S2+3 and a molecular weight of 982.18 g/mol. Its IUPAC name is N-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)benzenesulfonamide;N-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanesulfonamide;N-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanimine.

Molecular Properties

Compound NameN-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)benzenesulfonamide;N-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanesulfonamide;N-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanimine
PubChem CID91536948
Molecular FormulaC56H49N6O7S2+3
Molecular Weight982.18 g/mol
Exact Mass981.31
IUPAC NameN-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)benzenesulfonamide;N-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanesulfonamide;N-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanimine
SMILESC1=[N+](c2ccccc2)COc2c1cccc2/C=N/c1ccccc1.CS(=O)(=O)Nc1cccc2c1OC[N+](c1ccccc1)=C2.O=S(=O)(Nc1cccc2c1OC[N+](c1ccccc1)=C2)c1ccccc1
InChIInChI=1S/C21H17N2O.C20H17N2O3S.C15H15N2O3S/c1-3-10-19(11-4-1)22-14-17-8-7-9-18-15-23(16-24-21(17)18)20-12-5-2-6-13-20;23-26(24,18-11-5-2-6-12-18)21-19-13-7-8-16-14-22(15-25-20(16)19)17-9-3-1-4-10-17;1-21(18,19)16-14-9-5-6-12-10-17(11-20-15(12)14)13-7-3-2-4-8-13/h1-15H,16H2;1-14,21H,15H2;2-10,16H,11H2,1H3/q3*+1/b22-14+;;
InChIKeyPGFKAWRIQTVBMW-JYFUHLDJSA-N
XLogP10.32
TPSA141.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500982.18
LogP ≤ 510.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)benzenesulfonamide;N-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanesulfonamide;N-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanimine?
The IUPAC name of N-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)benzenesulfonamide;N-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanesulfonamide;N-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanimine (CID 91536948) is N-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)benzenesulfonamide;N-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanesulfonamide;N-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanimine.
What is the SMILES notation for N-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)benzenesulfonamide;N-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanesulfonamide;N-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanimine?
The canonical SMILES for N-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)benzenesulfonamide;N-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanesulfonamide;N-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanimine is C1=[N+](c2ccccc2)COc2c1cccc2/C=N/c1ccccc1.CS(=O)(=O)Nc1cccc2c1OC[N+](c1ccccc1)=C2.O=S(=O)(Nc1cccc2c1OC[N+](c1ccccc1)=C2)c1ccccc1.
What is the InChIKey of N-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)benzenesulfonamide;N-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanesulfonamide;N-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanimine?
The InChIKey is PGFKAWRIQTVBMW-JYFUHLDJSA-N. The full InChI is InChI=1S/C21H17N2O.C20H17N2O3S.C15H15N2O3S/c1-3-10-19(11-4-1)22-14-17-8-7-9-18-15-23(16-24-21(17)18)20-12-5-2-6-13-20;23-26(24,18-11-5-2-6-12-18)21-19-13-7-8-16-14-22(15-25-20(16)19)17-9-3-1-4-10-17;1-21(18,19)16-14-9-5-6-12-10-17(11-20-15(12)14)13-7-3-2-4-8-13/h1-15H,16H2;1-14,21H,15H2;2-10,16H,11H2,1H3/q3*+1/b22-14+;;.
What are the key properties of N-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)benzenesulfonamide;N-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanesulfonamide;N-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanimine?
N-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)benzenesulfonamide;N-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanesulfonamide;N-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanimine has a molecular weight of 982.18 g/mol, XLogP of 10.32, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)benzenesulfonamide;N-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanesulfonamide;N-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanimine is sourced from PubChem (CID 91536948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).