N-[[2-(difluoromethoxy)-3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]benzenesulfonamide

C23H19F2NO7S — CID 123379906

IUPACN-[[2-(difluoromethoxy)-3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]benzenesulfonamide
SMILESCOc1ccc(-c2ccc3c(c2)COC3=O)c(OCNS(=O)(=O)c2ccccc2)c1OC(F)F
InChIInChI=1S/C23H19F2NO7S/c1-30-19-10-9-17(14-7-8-18-15(11-14)12-31-22(18)27)20(21(19)33-23(24)25)32-13-26-34(28,29)16-5-3-2-4-6-16/h2-11,23,26H,12-13H2,1H3
InChIKeyMBFQCKVYVAIOGW-UHFFFAOYSA-N
MW491.47 g/mol
LogP3.95
Rot. Bonds9

About N-[[2-(difluoromethoxy)-3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]benzenesulfonamide

N-[[2-(difluoromethoxy)-3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]benzenesulfonamide (PubChem CID 123379906) has the molecular formula C23H19F2NO7S and a molecular weight of 491.47 g/mol. Its IUPAC name is N-[[2-(difluoromethoxy)-3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[2-(difluoromethoxy)-3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]benzenesulfonamide
PubChem CID123379906
Molecular FormulaC23H19F2NO7S
Molecular Weight491.47 g/mol
Exact Mass491.09
IUPAC NameN-[[2-(difluoromethoxy)-3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]benzenesulfonamide
SMILESCOc1ccc(-c2ccc3c(c2)COC3=O)c(OCNS(=O)(=O)c2ccccc2)c1OC(F)F
InChIInChI=1S/C23H19F2NO7S/c1-30-19-10-9-17(14-7-8-18-15(11-14)12-31-22(18)27)20(21(19)33-23(24)25)32-13-26-34(28,29)16-5-3-2-4-6-16/h2-11,23,26H,12-13H2,1H3
InChIKeyMBFQCKVYVAIOGW-UHFFFAOYSA-N
XLogP3.95
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.47
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[[2-(difluoromethoxy)-3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]benzamide
CID 70170490
N-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]benzamide
CID 123360585
2-[2-ethoxy-3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]acetic acid
CID 123913920
ethyl 2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]acetate
CID 67464918
N-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]benzenesulfonamide
CID 123383523
2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]ethyl propanoate
CID 67465056
[1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclopropyl] acetate
CID 67465513
2-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]ethyl 3,3-dimethylbutanoate
CID 67464821
amino-[3-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]phenyl]-oxoazanium
CID 123845272
1-[1-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]-2-ethylbutyl]cyclobutane-1-carboxylic acid
CID 123268350
1-[1-[2-(dideuteriomethoxy)-3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]propyl]cyclopropane-1-carboxylic acid
CID 123662339
1-[1-[2-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)-3-(trideuteriomethoxy)phenoxy]propyl]cyclobutane-1-carboxylic acid
CID 123782175

Frequently Asked Questions

What is the IUPAC name of N-[[2-(difluoromethoxy)-3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]benzenesulfonamide?
The IUPAC name of N-[[2-(difluoromethoxy)-3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]benzenesulfonamide (CID 123379906) is N-[[2-(difluoromethoxy)-3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[2-(difluoromethoxy)-3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]benzenesulfonamide?
The canonical SMILES for N-[[2-(difluoromethoxy)-3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]benzenesulfonamide is COc1ccc(-c2ccc3c(c2)COC3=O)c(OCNS(=O)(=O)c2ccccc2)c1OC(F)F.
What is the InChIKey of N-[[2-(difluoromethoxy)-3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]benzenesulfonamide?
The InChIKey is MBFQCKVYVAIOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2NO7S/c1-30-19-10-9-17(14-7-8-18-15(11-14)12-31-22(18)27)20(21(19)33-23(24)25)32-13-26-34(28,29)16-5-3-2-4-6-16/h2-11,23,26H,12-13H2,1H3.
What are the key properties of N-[[2-(difluoromethoxy)-3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]benzenesulfonamide?
N-[[2-(difluoromethoxy)-3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]benzenesulfonamide has a molecular weight of 491.47 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(difluoromethoxy)-3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]benzenesulfonamide is sourced from PubChem (CID 123379906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).