4-fluoro-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfamoyl]-N-(3,4,5-trifluorophenyl)benzamide

C25H23BF4N2O5S — CID 175189563

IUPAC4-fluoro-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfamoyl]-N-(3,4,5-trifluorophenyl)benzamide
SMILESCC1(C)OB(c2cccc(NS(=O)(=O)c3cc(C(=O)Nc4cc(F)c(F)c(F)c4)ccc3F)c2)OC1(C)C
InChIInChI=1S/C25H23BF4N2O5S/c1-24(2)25(3,4)37-26(36-24)15-6-5-7-16(11-15)32-38(34,35)21-10-14(8-9-18(21)27)23(33)31-17-12-19(28)22(30)20(29)13-17/h5-13,32H,1-4H3,(H,31,33)
InChIKeyMCTXQSQNYMTGGX-UHFFFAOYSA-N
MW550.34 g/mol
LogP4.60
Rot. Bonds6

About 4-fluoro-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfamoyl]-N-(3,4,5-trifluorophenyl)benzamide

4-fluoro-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfamoyl]-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 175189563) has the molecular formula C25H23BF4N2O5S and a molecular weight of 550.34 g/mol. Its IUPAC name is 4-fluoro-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfamoyl]-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

Compound Name4-fluoro-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfamoyl]-N-(3,4,5-trifluorophenyl)benzamide
PubChem CID175189563
Molecular FormulaC25H23BF4N2O5S
Molecular Weight550.34 g/mol
Exact Mass550.14
IUPAC Name4-fluoro-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfamoyl]-N-(3,4,5-trifluorophenyl)benzamide
SMILESCC1(C)OB(c2cccc(NS(=O)(=O)c3cc(C(=O)Nc4cc(F)c(F)c(F)c4)ccc3F)c2)OC1(C)C
InChIInChI=1S/C25H23BF4N2O5S/c1-24(2)25(3,4)37-26(36-24)15-6-5-7-16(11-15)32-38(34,35)21-10-14(8-9-18(21)27)23(33)31-17-12-19(28)22(30)20(29)13-17/h5-13,32H,1-4H3,(H,31,33)
InChIKeyMCTXQSQNYMTGGX-UHFFFAOYSA-N
XLogP4.60
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.34
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide
CID 139592753
ethyl 3-[[2-fluoro-5-(phenylcarbamoyl)phenyl]sulfonylamino]benzoate
CID 142738796
N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hydroxylamine
CID 59321108
N-(3-chlorophenyl)-2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 169074886
N-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 57415689
2-fluoro-N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-methylbenzenesulfonamide
CID 164769176
4-chloro-N-(3,4-difluorophenyl)-3-(phenylsulfamoyl)benzamide
CID 2304457
N-(2,6-difluorophenyl)-4-methyl-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 3249145
2-(2-fluoropropan-2-yl)-N-[6-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyridine-4-carboxamide
CID 169024567
4-chloro-N-(3,5-dimethylphenyl)-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 126388373
N-(3-morpholin-4-ylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 67061305
N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanamide
CID 177477440

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfamoyl]-N-(3,4,5-trifluorophenyl)benzamide?
The IUPAC name of 4-fluoro-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfamoyl]-N-(3,4,5-trifluorophenyl)benzamide (CID 175189563) is 4-fluoro-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfamoyl]-N-(3,4,5-trifluorophenyl)benzamide.
What is the SMILES notation for 4-fluoro-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfamoyl]-N-(3,4,5-trifluorophenyl)benzamide?
The canonical SMILES for 4-fluoro-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfamoyl]-N-(3,4,5-trifluorophenyl)benzamide is CC1(C)OB(c2cccc(NS(=O)(=O)c3cc(C(=O)Nc4cc(F)c(F)c(F)c4)ccc3F)c2)OC1(C)C.
What is the InChIKey of 4-fluoro-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfamoyl]-N-(3,4,5-trifluorophenyl)benzamide?
The InChIKey is MCTXQSQNYMTGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BF4N2O5S/c1-24(2)25(3,4)37-26(36-24)15-6-5-7-16(11-15)32-38(34,35)21-10-14(8-9-18(21)27)23(33)31-17-12-19(28)22(30)20(29)13-17/h5-13,32H,1-4H3,(H,31,33).
What are the key properties of 4-fluoro-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfamoyl]-N-(3,4,5-trifluorophenyl)benzamide?
4-fluoro-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfamoyl]-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 550.34 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfamoyl]-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 175189563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).