[3-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-6-fluoro-2-methylphenyl]boronic acid

C25H29BFNO8S — CID 176706482

IUPAC[3-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-6-fluoro-2-methylphenyl]boronic acid
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2OC)S(=O)(=O)c2ccc(F)c(B(O)O)c2C)c(OC)c1
InChIInChI=1S/C25H29BFNO8S/c1-16-24(11-10-21(27)25(16)26(29)30)37(31,32)28(14-17-6-8-19(33-2)12-22(17)35-4)15-18-7-9-20(34-3)13-23(18)36-5/h6-13,29-30H,14-15H2,1-5H3
InChIKeyASQIZPDVURIDTO-UHFFFAOYSA-N
MW533.38 g/mol
LogP2.24
Rot. Bonds11

About [3-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-6-fluoro-2-methylphenyl]boronic acid

[3-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-6-fluoro-2-methylphenyl]boronic acid (PubChem CID 176706482) has the molecular formula C25H29BFNO8S and a molecular weight of 533.38 g/mol. Its IUPAC name is [3-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-6-fluoro-2-methylphenyl]boronic acid.

Molecular Properties

Compound Name[3-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-6-fluoro-2-methylphenyl]boronic acid
PubChem CID176706482
Molecular FormulaC25H29BFNO8S
Molecular Weight533.38 g/mol
Exact Mass533.17
IUPAC Name[3-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-6-fluoro-2-methylphenyl]boronic acid
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2OC)S(=O)(=O)c2ccc(F)c(B(O)O)c2C)c(OC)c1
InChIInChI=1S/C25H29BFNO8S/c1-16-24(11-10-21(27)25(16)26(29)30)37(31,32)28(14-17-6-8-19(33-2)12-22(17)35-4)15-18-7-9-20(34-3)13-23(18)36-5/h6-13,29-30H,14-15H2,1-5H3
InChIKeyASQIZPDVURIDTO-UHFFFAOYSA-N
XLogP2.24
TPSA114.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.38
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis[(2,4-dimethoxyphenyl)methyl]cyclopropanesulfonamide
CID 175393000
(4-hydroxyphenyl) N,N-bis[(2,4-dimethoxyphenyl)methyl]sulfamate
CID 66574429
N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxy-N-methylbenzamide
CID 18111734
N-[(2,4-dimethoxyphenyl)methyl]-4-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-methylbenzamide
CID 27774705
N,N-dibutyl-2,4-dimethoxybenzenesulfonamide
CID 19682241
N-[(2,4-dimethoxyphenyl)methyl]-4-fluoro-3-methylbenzenesulfonamide
CID 110780736
benzyl 2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-3,4,5,6-tetrafluorobenzoate
CID 155578355
2,4-dimethoxy-N,N-dipropylbenzenesulfonamide
CID 19682152
1-fluoro-4-methoxy-2-methylsulfonylbenzene
CID 69311916
ethyl 4-[[N-[(Z)-but-1-en-3-ynyl]-C-methylcarbonimidoyl]-[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-3-fluorobenzoate
CID 145483719
N-[(2,4-dimethoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 94687468
2-[tert-butyl-[(2,4-dimethoxyphenyl)methyl]amino]acetic acid
CID 79268622

Frequently Asked Questions

What is the IUPAC name of [3-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-6-fluoro-2-methylphenyl]boronic acid?
The IUPAC name of [3-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-6-fluoro-2-methylphenyl]boronic acid (CID 176706482) is [3-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-6-fluoro-2-methylphenyl]boronic acid.
What is the SMILES notation for [3-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-6-fluoro-2-methylphenyl]boronic acid?
The canonical SMILES for [3-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-6-fluoro-2-methylphenyl]boronic acid is COc1ccc(CN(Cc2ccc(OC)cc2OC)S(=O)(=O)c2ccc(F)c(B(O)O)c2C)c(OC)c1.
What is the InChIKey of [3-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-6-fluoro-2-methylphenyl]boronic acid?
The InChIKey is ASQIZPDVURIDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BFNO8S/c1-16-24(11-10-21(27)25(16)26(29)30)37(31,32)28(14-17-6-8-19(33-2)12-22(17)35-4)15-18-7-9-20(34-3)13-23(18)36-5/h6-13,29-30H,14-15H2,1-5H3.
What are the key properties of [3-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-6-fluoro-2-methylphenyl]boronic acid?
[3-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-6-fluoro-2-methylphenyl]boronic acid has a molecular weight of 533.38 g/mol, XLogP of 2.24, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-6-fluoro-2-methylphenyl]boronic acid is sourced from PubChem (CID 176706482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).