[2,5-dichloro-3-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfamoyl]phenyl]methyl 2,2-dimethylbutanoate

C25H31BCl2FNO6S — CID 170526630

IUPAC[2,5-dichloro-3-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfamoyl]phenyl]methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCc1cc(Cl)cc(S(=O)(=O)Nc2cccc(B3OC(C)(C)C(C)(C)O3)c2F)c1Cl
InChIInChI=1S/C25H31BCl2FNO6S/c1-8-23(2,3)22(31)34-14-15-12-16(27)13-19(20(15)28)37(32,33)30-18-11-9-10-17(21(18)29)26-35-24(4,5)25(6,7)36-26/h9-13,30H,8,14H2,1-7H3
InChIKeyCQRIZJNCXSHVTA-UHFFFAOYSA-N
MW574.31 g/mol
LogP5.71
Rot. Bonds8

About [2,5-dichloro-3-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfamoyl]phenyl]methyl 2,2-dimethylbutanoate

[2,5-dichloro-3-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfamoyl]phenyl]methyl 2,2-dimethylbutanoate (PubChem CID 170526630) has the molecular formula C25H31BCl2FNO6S and a molecular weight of 574.31 g/mol. Its IUPAC name is [2,5-dichloro-3-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfamoyl]phenyl]methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2,5-dichloro-3-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfamoyl]phenyl]methyl 2,2-dimethylbutanoate
PubChem CID170526630
Molecular FormulaC25H31BCl2FNO6S
Molecular Weight574.31 g/mol
Exact Mass573.13
IUPAC Name[2,5-dichloro-3-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfamoyl]phenyl]methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCc1cc(Cl)cc(S(=O)(=O)Nc2cccc(B3OC(C)(C)C(C)(C)O3)c2F)c1Cl
InChIInChI=1S/C25H31BCl2FNO6S/c1-8-23(2,3)22(31)34-14-15-12-16(27)13-19(20(15)28)37(32,33)30-18-11-9-10-17(21(18)29)26-35-24(4,5)25(6,7)36-26/h9-13,30H,8,14H2,1-7H3
InChIKeyCQRIZJNCXSHVTA-UHFFFAOYSA-N
XLogP5.71
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.31
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,5-dichloro-3-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfamoyl]phenyl]methyl 2,2-dimethylbutanoate?
The IUPAC name of [2,5-dichloro-3-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfamoyl]phenyl]methyl 2,2-dimethylbutanoate (CID 170526630) is [2,5-dichloro-3-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfamoyl]phenyl]methyl 2,2-dimethylbutanoate.
What is the SMILES notation for [2,5-dichloro-3-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfamoyl]phenyl]methyl 2,2-dimethylbutanoate?
The canonical SMILES for [2,5-dichloro-3-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfamoyl]phenyl]methyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCc1cc(Cl)cc(S(=O)(=O)Nc2cccc(B3OC(C)(C)C(C)(C)O3)c2F)c1Cl.
What is the InChIKey of [2,5-dichloro-3-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfamoyl]phenyl]methyl 2,2-dimethylbutanoate?
The InChIKey is CQRIZJNCXSHVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BCl2FNO6S/c1-8-23(2,3)22(31)34-14-15-12-16(27)13-19(20(15)28)37(32,33)30-18-11-9-10-17(21(18)29)26-35-24(4,5)25(6,7)36-26/h9-13,30H,8,14H2,1-7H3.
What are the key properties of [2,5-dichloro-3-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfamoyl]phenyl]methyl 2,2-dimethylbutanoate?
[2,5-dichloro-3-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfamoyl]phenyl]methyl 2,2-dimethylbutanoate has a molecular weight of 574.31 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dichloro-3-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfamoyl]phenyl]methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 170526630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).