N-(4-methoxyphenyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2-phenylethenesulfonamide

C24H22N2O7S — CID 4780611

IUPACN-(4-methoxyphenyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2-phenylethenesulfonamide
SMILESCOc1ccc(N(Cc2cc([N+](=O)[O-])cc3c2OCOC3)S(=O)(=O)C=Cc2ccccc2)cc1
InChIInChI=1S/C24H22N2O7S/c1-31-23-9-7-21(8-10-23)25(34(29,30)12-11-18-5-3-2-4-6-18)15-19-13-22(26(27)28)14-20-16-32-17-33-24(19)20/h2-14H,15-17H2,1H3
InChIKeySHVNMCONBGFBTL-UHFFFAOYSA-N
MW482.51 g/mol
LogP4.48
Rot. Bonds8

About N-(4-methoxyphenyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2-phenylethenesulfonamide

N-(4-methoxyphenyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2-phenylethenesulfonamide (PubChem CID 4780611) has the molecular formula C24H22N2O7S and a molecular weight of 482.51 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2-phenylethenesulfonamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2-phenylethenesulfonamide
PubChem CID4780611
Molecular FormulaC24H22N2O7S
Molecular Weight482.51 g/mol
Exact Mass482.11
IUPAC NameN-(4-methoxyphenyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2-phenylethenesulfonamide
SMILESCOc1ccc(N(Cc2cc([N+](=O)[O-])cc3c2OCOC3)S(=O)(=O)C=Cc2ccccc2)cc1
InChIInChI=1S/C24H22N2O7S/c1-31-23-9-7-21(8-10-23)25(34(29,30)12-11-18-5-3-2-4-6-18)15-19-13-22(26(27)28)14-20-16-32-17-33-24(19)20/h2-14H,15-17H2,1H3
InChIKeySHVNMCONBGFBTL-UHFFFAOYSA-N
XLogP4.48
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 54.48
H-Bond Donors ≤ 50
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

1-(4-methoxyphenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine
CID 17494381
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 2413497
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 55324406
methyl 5-[(4-methoxy-N-[(E)-2-phenylethenyl]sulfonylanilino)methyl]furan-2-carboxylate
CID 6212336
N-(3-methoxyphenyl)-2-[methyl-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]amino]acetamide
CID 8555182
N-ethyl-2-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]aniline
CID 51110837
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 2481834
methyl 4-methoxy-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzoate
CID 7705107
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
CID 2575864
N-benzyl-2-fluoro-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]benzenesulfonamide
CID 2695394
5-(4-methoxyphenyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-1,2,4-triazole
CID 7896444
4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dihydro-1,4-benzoxazine
CID 33449280

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2-phenylethenesulfonamide?
The IUPAC name of N-(4-methoxyphenyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2-phenylethenesulfonamide (CID 4780611) is N-(4-methoxyphenyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2-phenylethenesulfonamide.
What is the SMILES notation for N-(4-methoxyphenyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2-phenylethenesulfonamide?
The canonical SMILES for N-(4-methoxyphenyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2-phenylethenesulfonamide is COc1ccc(N(Cc2cc([N+](=O)[O-])cc3c2OCOC3)S(=O)(=O)C=Cc2ccccc2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2-phenylethenesulfonamide?
The InChIKey is SHVNMCONBGFBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O7S/c1-31-23-9-7-21(8-10-23)25(34(29,30)12-11-18-5-3-2-4-6-18)15-19-13-22(26(27)28)14-20-16-32-17-33-24(19)20/h2-14H,15-17H2,1H3.
What are the key properties of N-(4-methoxyphenyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2-phenylethenesulfonamide?
N-(4-methoxyphenyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2-phenylethenesulfonamide has a molecular weight of 482.51 g/mol, XLogP of 4.48, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2-phenylethenesulfonamide is sourced from PubChem (CID 4780611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).