N-[6-pyridin-3-yloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanesulfonamide

C17H22BN3O5S — CID 155639882

IUPACN-[6-pyridin-3-yloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanesulfonamide
SMILESCC1(C)OB(c2cc(NS(C)(=O)=O)cnc2Oc2cccnc2)OC1(C)C
InChIInChI=1S/C17H22BN3O5S/c1-16(2)17(3,4)26-18(25-16)14-9-12(21-27(5,22)23)10-20-15(14)24-13-7-6-8-19-11-13/h6-11,21H,1-5H3
InChIKeyMPUJRMXCSALUBJ-UHFFFAOYSA-N
MW391.26 g/mol
LogP1.94
Rot. Bonds5

About N-[6-pyridin-3-yloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanesulfonamide

N-[6-pyridin-3-yloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanesulfonamide (PubChem CID 155639882) has the molecular formula C17H22BN3O5S and a molecular weight of 391.26 g/mol. Its IUPAC name is N-[6-pyridin-3-yloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-pyridin-3-yloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanesulfonamide
PubChem CID155639882
Molecular FormulaC17H22BN3O5S
Molecular Weight391.26 g/mol
Exact Mass391.14
IUPAC NameN-[6-pyridin-3-yloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanesulfonamide
SMILESCC1(C)OB(c2cc(NS(C)(=O)=O)cnc2Oc2cccnc2)OC1(C)C
InChIInChI=1S/C17H22BN3O5S/c1-16(2)17(3,4)26-18(25-16)14-9-12(21-27(5,22)23)10-20-15(14)24-13-7-6-8-19-11-13/h6-11,21H,1-5H3
InChIKeyMPUJRMXCSALUBJ-UHFFFAOYSA-N
XLogP1.94
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.26
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide
CID 66715578
2-[4-(fluoromethyl)phenoxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 174098357
2,3-dipyridin-3-yloxypyrazine
CID 139072759
2-methyl-3-pyridin-3-yloxypyridine
CID 172764474
methanesulfonic acid;3-(3-methylphenoxy)pyridine
CID 117068642
3-iodopyridine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine
CID 165101763
N-[3-(5-methyl-6-oxo-1H-pyridin-3-yl)-4-pyridin-3-yloxyphenyl]methanesulfonamide
CID 90018711
3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 59638589
N-[2-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide
CID 130053516
ethyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]benzoate
CID 140963794
N-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanesulfonamide
CID 89499592
N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine-3-sulfonamide
CID 175147145

Frequently Asked Questions

What is the IUPAC name of N-[6-pyridin-3-yloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[6-pyridin-3-yloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanesulfonamide (CID 155639882) is N-[6-pyridin-3-yloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[6-pyridin-3-yloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[6-pyridin-3-yloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanesulfonamide is CC1(C)OB(c2cc(NS(C)(=O)=O)cnc2Oc2cccnc2)OC1(C)C.
What is the InChIKey of N-[6-pyridin-3-yloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanesulfonamide?
The InChIKey is MPUJRMXCSALUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BN3O5S/c1-16(2)17(3,4)26-18(25-16)14-9-12(21-27(5,22)23)10-20-15(14)24-13-7-6-8-19-11-13/h6-11,21H,1-5H3.
What are the key properties of N-[6-pyridin-3-yloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanesulfonamide?
N-[6-pyridin-3-yloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanesulfonamide has a molecular weight of 391.26 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-pyridin-3-yloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 155639882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).