3-fluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propane-1-sulfonamide

C14H22BFN2O4S — CID 171591281

IUPAC3-fluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propane-1-sulfonamide
SMILESCC1(C)OB(c2ccc(NS(=O)(=O)CCCF)nc2)OC1(C)C
InChIInChI=1S/C14H22BFN2O4S/c1-13(2)14(3,4)22-15(21-13)11-6-7-12(17-10-11)18-23(19,20)9-5-8-16/h6-7,10H,5,8-9H2,1-4H3,(H,17,18)
InChIKeyFVRNDGJYXKSKSF-UHFFFAOYSA-N
MW344.22 g/mol
LogP1.48
Rot. Bonds6

About 3-fluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propane-1-sulfonamide

3-fluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propane-1-sulfonamide (PubChem CID 171591281) has the molecular formula C14H22BFN2O4S and a molecular weight of 344.22 g/mol. Its IUPAC name is 3-fluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propane-1-sulfonamide
PubChem CID171591281
Molecular FormulaC14H22BFN2O4S
Molecular Weight344.22 g/mol
Exact Mass344.14
IUPAC Name3-fluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propane-1-sulfonamide
SMILESCC1(C)OB(c2ccc(NS(=O)(=O)CCCF)nc2)OC1(C)C
InChIInChI=1S/C14H22BFN2O4S/c1-13(2)14(3,4)22-15(21-13)11-6-7-12(17-10-11)18-23(19,20)9-5-8-16/h6-7,10H,5,8-9H2,1-4H3,(H,17,18)
InChIKeyFVRNDGJYXKSKSF-UHFFFAOYSA-N
XLogP1.48
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-fluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propane-1-sulfonamide with MolForge

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Related Compounds

2-ethylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 56776923
N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]prop-2-enamide
CID 175985481
N-methyl-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]amino]acetamide
CID 131552920
N-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanesulfonamide
CID 89499592
3-amino-N-(5-fluoro-2-pyridinyl)propane-1-sulfonamide
CID 65481850
3-chloro-N-(5-fluoro-2-pyridinyl)propane-1-sulfonamide
CID 65482273
3-chloro-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]propane-1-sulfonamide
CID 58873085
4-chloro-N-(5-methyl-2-pyridinyl)butane-1-sulfonamide
CID 116815095
N-[2,4-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1-sulfonamide
CID 51034690
5-chloro-2-fluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]benzenesulfonamide
CID 164580814
2-[3-(3-fluoropropoxy)-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 147796105
N-methyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propan-1-amine
CID 145274926

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propane-1-sulfonamide?
The IUPAC name of 3-fluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propane-1-sulfonamide (CID 171591281) is 3-fluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propane-1-sulfonamide.
What is the SMILES notation for 3-fluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propane-1-sulfonamide?
The canonical SMILES for 3-fluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propane-1-sulfonamide is CC1(C)OB(c2ccc(NS(=O)(=O)CCCF)nc2)OC1(C)C.
What is the InChIKey of 3-fluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propane-1-sulfonamide?
The InChIKey is FVRNDGJYXKSKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BFN2O4S/c1-13(2)14(3,4)22-15(21-13)11-6-7-12(17-10-11)18-23(19,20)9-5-8-16/h6-7,10H,5,8-9H2,1-4H3,(H,17,18).
What are the key properties of 3-fluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propane-1-sulfonamide?
3-fluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propane-1-sulfonamide has a molecular weight of 344.22 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propane-1-sulfonamide is sourced from PubChem (CID 171591281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).