5-chloro-2-fluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]benzenesulfonamide

C16H18BClFN3O4S — CID 164580814

IUPAC5-chloro-2-fluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]benzenesulfonamide
SMILESCC1(C)OB(c2cnc(NS(=O)(=O)c3cc(Cl)ccc3F)nc2)OC1(C)C
InChIInChI=1S/C16H18BClFN3O4S/c1-15(2)16(3,4)26-17(25-15)10-8-20-14(21-9-10)22-27(23,24)13-7-11(18)5-6-12(13)19/h5-9H,1-4H3,(H,20,21,22)
InChIKeyYHASWRFHPARQIW-UHFFFAOYSA-N
MW413.67 g/mol
LogP2.37
Rot. Bonds4

About 5-chloro-2-fluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]benzenesulfonamide

5-chloro-2-fluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]benzenesulfonamide (PubChem CID 164580814) has the molecular formula C16H18BClFN3O4S and a molecular weight of 413.67 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]benzenesulfonamide
PubChem CID164580814
Molecular FormulaC16H18BClFN3O4S
Molecular Weight413.67 g/mol
Exact Mass413.08
IUPAC Name5-chloro-2-fluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]benzenesulfonamide
SMILESCC1(C)OB(c2cnc(NS(=O)(=O)c3cc(Cl)ccc3F)nc2)OC1(C)C
InChIInChI=1S/C16H18BClFN3O4S/c1-15(2)16(3,4)26-17(25-15)10-8-20-14(21-9-10)22-27(23,24)13-7-11(18)5-6-12(13)19/h5-9H,1-4H3,(H,20,21,22)
InChIKeyYHASWRFHPARQIW-UHFFFAOYSA-N
XLogP2.37
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.67
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-fluoro-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide
CID 123322332
2,5-dichloro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide
CID 86678947
2-chloro-N-[2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 160766678
2-fluoro-N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-methylbenzenesulfonamide
CID 164769176
N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetamide
CID 46739601
5-chloro-N-(4-chlorophenyl)-2-fluorobenzenesulfonamide
CID 141028077
2,4-difluorobenzenesulfonyl chloride;2,4-difluoro-N-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide;2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine
CID 159869027
3-fluoro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 59535310
2,5-difluoro-N-pyrimidin-2-ylbenzenesulfonamide
CID 6465175
2-amino-N-pyridin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide
CID 71116643
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
3-fluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propane-1-sulfonamide
CID 171591281

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]benzenesulfonamide (CID 164580814) is 5-chloro-2-fluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]benzenesulfonamide is CC1(C)OB(c2cnc(NS(=O)(=O)c3cc(Cl)ccc3F)nc2)OC1(C)C.
What is the InChIKey of 5-chloro-2-fluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]benzenesulfonamide?
The InChIKey is YHASWRFHPARQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BClFN3O4S/c1-15(2)16(3,4)26-17(25-15)10-8-20-14(21-9-10)22-27(23,24)13-7-11(18)5-6-12(13)19/h5-9H,1-4H3,(H,20,21,22).
What are the key properties of 5-chloro-2-fluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]benzenesulfonamide?
5-chloro-2-fluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]benzenesulfonamide has a molecular weight of 413.67 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]benzenesulfonamide is sourced from PubChem (CID 164580814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).