8-(benzenesulfonyl)-3-phenyl-2H-1,3-benzoxazin-3-ium;N,N-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium-8-amine;8-methylsulfonyl-3-phenyl-2H-1,3-benzoxazin-3-ium;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)ethanimine;N-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanimine;N,N,3-triphenyl-2H-1,3-benzoxazin-3-ium-8-amine

C155H136N14O16S4+8 — CID 158953332

IUPAC8-(benzenesulfonyl)-3-phenyl-2H-1,3-benzoxazin-3-ium;N,N-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium-8-amine;8-methylsulfonyl-3-phenyl-2H-1,3-benzoxazin-3-ium;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)ethanimine;N-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanimine;N,N,3-triphenyl-2H-1,3-benzoxazin-3-ium-8-amine
SMILESC/C(=N\c1ccccc1)c1cccc2c1OC[N+](c1ccccc1)=C2.C1=[N+](c2ccccc2)COc2c1cccc2/C=N/c1ccccc1.C1=[N+](c2ccccc2)COc2c1cccc2N(c1ccccc1)c1ccccc1.CN(C)c1cccc2c1OC[N+](c1ccccc1)=C2.CS(=O)(=O)Nc1cccc2c1OC[N+](c1ccccc1)=C2.CS(=O)(=O)c1cccc2c1OC[N+](c1ccccc1)=C2.O=S(=O)(Nc1cccc2c1OC[N+](c1ccccc1)=C2)c1ccccc1.O=S(=O)(c1ccccc1)c1cccc2c1OC[N+](c1ccccc1)=C2
InChIInChI=1S/C26H21N2O.C22H19N2O.C21H17N2O.C20H17N2O3S.C20H16NO3S.C16H17N2O.C15H15N2O3S.C15H14NO3S/c1-4-12-22(13-5-1)27-19-21-11-10-18-25(26(21)29-20-27)28(23-14-6-2-7-15-23)24-16-8-3-9-17-24;1-17(23-19-10-4-2-5-11-19)21-14-8-9-18-15-24(16-25-22(18)21)20-12-6-3-7-13-20;1-3-10-19(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;22-25(23,18-11-5-2-6-12-18)19-13-7-8-16-14-21(15-24-20(16)19)17-9-3-1-4-10-17;1-17(2)15-10-6-7-13-11-18(12-19-16(13)15)14-8-4-3-5-9-14;1-21(18,19)16-14-9-5-6-12-10-17(11-20-15(12)14)13-7-3-2-4-8-13;1-20(17,18)14-9-5-6-12-10-16(11-19-15(12)14)13-7-3-2-4-8-13/h1-19H,20H2;2-15H,16H2,1H3;1-15H,16H2;1-14,21H,15H2;1-14H,15H2;3-11H,12H2,1-2H3;2-10,16H,11H2,1H3;2-10H,11H2,1H3/q8*+1/b;23-17+;22-14+;;;;;
InChIKeyVPWWTXSIJBMMEQ-JYFXLNKNSA-N
MW2579.14 g/mol
LogP30.23
Rot. Bonds24

About 8-(benzenesulfonyl)-3-phenyl-2H-1,3-benzoxazin-3-ium;N,N-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium-8-amine;8-methylsulfonyl-3-phenyl-2H-1,3-benzoxazin-3-ium;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)ethanimine;N-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanimine;N,N,3-triphenyl-2H-1,3-benzoxazin-3-ium-8-amine

8-(benzenesulfonyl)-3-phenyl-2H-1,3-benzoxazin-3-ium;N,N-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium-8-amine;8-methylsulfonyl-3-phenyl-2H-1,3-benzoxazin-3-ium;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)ethanimine;N-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanimine;N,N,3-triphenyl-2H-1,3-benzoxazin-3-ium-8-amine (PubChem CID 158953332) has the molecular formula C155H136N14O16S4+8 and a molecular weight of 2579.14 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-3-phenyl-2H-1,3-benzoxazin-3-ium;N,N-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium-8-amine;8-methylsulfonyl-3-phenyl-2H-1,3-benzoxazin-3-ium;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)ethanimine;N-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanimine;N,N,3-triphenyl-2H-1,3-benzoxazin-3-ium-8-amine.

Molecular Properties

Compound Name8-(benzenesulfonyl)-3-phenyl-2H-1,3-benzoxazin-3-ium;N,N-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium-8-amine;8-methylsulfonyl-3-phenyl-2H-1,3-benzoxazin-3-ium;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)ethanimine;N-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanimine;N,N,3-triphenyl-2H-1,3-benzoxazin-3-ium-8-amine
PubChem CID158953332
Molecular FormulaC155H136N14O16S4+8
Molecular Weight2579.14 g/mol
Exact Mass2576.91
IUPAC Name8-(benzenesulfonyl)-3-phenyl-2H-1,3-benzoxazin-3-ium;N,N-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium-8-amine;8-methylsulfonyl-3-phenyl-2H-1,3-benzoxazin-3-ium;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)ethanimine;N-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanimine;N,N,3-triphenyl-2H-1,3-benzoxazin-3-ium-8-amine
SMILESC/C(=N\c1ccccc1)c1cccc2c1OC[N+](c1ccccc1)=C2.C1=[N+](c2ccccc2)COc2c1cccc2/C=N/c1ccccc1.C1=[N+](c2ccccc2)COc2c1cccc2N(c1ccccc1)c1ccccc1.CN(C)c1cccc2c1OC[N+](c1ccccc1)=C2.CS(=O)(=O)Nc1cccc2c1OC[N+](c1ccccc1)=C2.CS(=O)(=O)c1cccc2c1OC[N+](c1ccccc1)=C2.O=S(=O)(Nc1cccc2c1OC[N+](c1ccccc1)=C2)c1ccccc1.O=S(=O)(c1ccccc1)c1cccc2c1OC[N+](c1ccccc1)=C2
InChIInChI=1S/C26H21N2O.C22H19N2O.C21H17N2O.C20H17N2O3S.C20H16NO3S.C16H17N2O.C15H15N2O3S.C15H14NO3S/c1-4-12-22(13-5-1)27-19-21-11-10-18-25(26(21)29-20-27)28(23-14-6-2-7-15-23)24-16-8-3-9-17-24;1-17(23-19-10-4-2-5-11-19)21-14-8-9-18-15-24(16-25-22(18)21)20-12-6-3-7-13-20;1-3-10-19(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;22-25(23,18-11-5-2-6-12-18)19-13-7-8-16-14-21(15-24-20(16)19)17-9-3-1-4-10-17;1-17(2)15-10-6-7-13-11-18(12-19-16(13)15)14-8-4-3-5-9-14;1-21(18,19)16-14-9-5-6-12-10-17(11-20-15(12)14)13-7-3-2-4-8-13;1-20(17,18)14-9-5-6-12-10-16(11-19-15(12)14)13-7-3-2-4-8-13/h1-19H,20H2;2-15H,16H2,1H3;1-15H,16H2;1-14,21H,15H2;1-14H,15H2;3-11H,12H2,1-2H3;2-10,16H,11H2,1H3;2-10H,11H2,1H3/q8*+1/b;23-17+;22-14+;;;;;
InChIKeyVPWWTXSIJBMMEQ-JYFXLNKNSA-N
XLogP30.23
TPSA289.74 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms189
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002579.14
LogP ≤ 530.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 8-(benzenesulfonyl)-3-phenyl-2H-1,3-benzoxazin-3-ium;N,N-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium-8-amine;8-methylsulfonyl-3-phenyl-2H-1,3-benzoxazin-3-ium;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)ethanimine;N-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanimine;N,N,3-triphenyl-2H-1,3-benzoxazin-3-ium-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(benzenesulfonyl)-3-phenyl-2H-1,3-benzoxazin-3-ium;N,N-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium-8-amine;8-methylsulfonyl-3-phenyl-2H-1,3-benzoxazin-3-ium;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)ethanimine;N-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanimine;N,N,3-triphenyl-2H-1,3-benzoxazin-3-ium-8-amine?
The IUPAC name of 8-(benzenesulfonyl)-3-phenyl-2H-1,3-benzoxazin-3-ium;N,N-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium-8-amine;8-methylsulfonyl-3-phenyl-2H-1,3-benzoxazin-3-ium;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)ethanimine;N-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanimine;N,N,3-triphenyl-2H-1,3-benzoxazin-3-ium-8-amine (CID 158953332) is 8-(benzenesulfonyl)-3-phenyl-2H-1,3-benzoxazin-3-ium;N,N-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium-8-amine;8-methylsulfonyl-3-phenyl-2H-1,3-benzoxazin-3-ium;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)ethanimine;N-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanimine;N,N,3-triphenyl-2H-1,3-benzoxazin-3-ium-8-amine.
What is the SMILES notation for 8-(benzenesulfonyl)-3-phenyl-2H-1,3-benzoxazin-3-ium;N,N-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium-8-amine;8-methylsulfonyl-3-phenyl-2H-1,3-benzoxazin-3-ium;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)ethanimine;N-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanimine;N,N,3-triphenyl-2H-1,3-benzoxazin-3-ium-8-amine?
The canonical SMILES for 8-(benzenesulfonyl)-3-phenyl-2H-1,3-benzoxazin-3-ium;N,N-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium-8-amine;8-methylsulfonyl-3-phenyl-2H-1,3-benzoxazin-3-ium;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)ethanimine;N-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanimine;N,N,3-triphenyl-2H-1,3-benzoxazin-3-ium-8-amine is C/C(=N\c1ccccc1)c1cccc2c1OC[N+](c1ccccc1)=C2.C1=[N+](c2ccccc2)COc2c1cccc2/C=N/c1ccccc1.C1=[N+](c2ccccc2)COc2c1cccc2N(c1ccccc1)c1ccccc1.CN(C)c1cccc2c1OC[N+](c1ccccc1)=C2.CS(=O)(=O)Nc1cccc2c1OC[N+](c1ccccc1)=C2.CS(=O)(=O)c1cccc2c1OC[N+](c1ccccc1)=C2.O=S(=O)(Nc1cccc2c1OC[N+](c1ccccc1)=C2)c1ccccc1.O=S(=O)(c1ccccc1)c1cccc2c1OC[N+](c1ccccc1)=C2.
What is the InChIKey of 8-(benzenesulfonyl)-3-phenyl-2H-1,3-benzoxazin-3-ium;N,N-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium-8-amine;8-methylsulfonyl-3-phenyl-2H-1,3-benzoxazin-3-ium;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)ethanimine;N-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanimine;N,N,3-triphenyl-2H-1,3-benzoxazin-3-ium-8-amine?
The InChIKey is VPWWTXSIJBMMEQ-JYFXLNKNSA-N. The full InChI is InChI=1S/C26H21N2O.C22H19N2O.C21H17N2O.C20H17N2O3S.C20H16NO3S.C16H17N2O.C15H15N2O3S.C15H14NO3S/c1-4-12-22(13-5-1)27-19-21-11-10-18-25(26(21)29-20-27)28(23-14-6-2-7-15-23)24-16-8-3-9-17-24;1-17(23-19-10-4-2-5-11-19)21-14-8-9-18-15-24(16-25-22(18)21)20-12-6-3-7-13-20;1-3-10-19(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;22-25(23,18-11-5-2-6-12-18)19-13-7-8-16-14-21(15-24-20(16)19)17-9-3-1-4-10-17;1-17(2)15-10-6-7-13-11-18(12-19-16(13)15)14-8-4-3-5-9-14;1-21(18,19)16-14-9-5-6-12-10-17(11-20-15(12)14)13-7-3-2-4-8-13;1-20(17,18)14-9-5-6-12-10-16(11-19-15(12)14)13-7-3-2-4-8-13/h1-19H,20H2;2-15H,16H2,1H3;1-15H,16H2;1-14,21H,15H2;1-14H,15H2;3-11H,12H2,1-2H3;2-10,16H,11H2,1H3;2-10H,11H2,1H3/q8*+1/b;23-17+;22-14+;;;;;.
What are the key properties of 8-(benzenesulfonyl)-3-phenyl-2H-1,3-benzoxazin-3-ium;N,N-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium-8-amine;8-methylsulfonyl-3-phenyl-2H-1,3-benzoxazin-3-ium;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)ethanimine;N-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanimine;N,N,3-triphenyl-2H-1,3-benzoxazin-3-ium-8-amine?
8-(benzenesulfonyl)-3-phenyl-2H-1,3-benzoxazin-3-ium;N,N-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium-8-amine;8-methylsulfonyl-3-phenyl-2H-1,3-benzoxazin-3-ium;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)ethanimine;N-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanimine;N,N,3-triphenyl-2H-1,3-benzoxazin-3-ium-8-amine has a molecular weight of 2579.14 g/mol, XLogP of 30.23, 24 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzenesulfonyl)-3-phenyl-2H-1,3-benzoxazin-3-ium;N,N-dimethyl-3-phenyl-2H-1,3-benzoxazin-3-ium-8-amine;8-methylsulfonyl-3-phenyl-2H-1,3-benzoxazin-3-ium;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)ethanimine;N-phenyl-1-(3-phenyl-2H-1,3-benzoxazin-3-ium-8-yl)methanimine;N,N,3-triphenyl-2H-1,3-benzoxazin-3-ium-8-amine is sourced from PubChem (CID 158953332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).