3-[4,4,5-trimethyl-5-[(sulfonylamino)methyl]-1,3,2-dioxaborolan-2-yl]pyridine

C11H15BN2O4S — CID 141384752

IUPAC3-[4,4,5-trimethyl-5-[(sulfonylamino)methyl]-1,3,2-dioxaborolan-2-yl]pyridine
SMILESCC1(C)OB(c2cccnc2)OC1(C)CN=S(=O)=O
InChIInChI=1S/C11H15BN2O4S/c1-10(2)11(3,8-14-19(15)16)18-12(17-10)9-5-4-6-13-7-9/h4-7H,8H2,1-3H3
InChIKeyOFJIOSSQQQPDRP-UHFFFAOYSA-N
MW282.13 g/mol
LogP0.42
Rot. Bonds3

About 3-[4,4,5-trimethyl-5-[(sulfonylamino)methyl]-1,3,2-dioxaborolan-2-yl]pyridine

3-[4,4,5-trimethyl-5-[(sulfonylamino)methyl]-1,3,2-dioxaborolan-2-yl]pyridine (PubChem CID 141384752) has the molecular formula C11H15BN2O4S and a molecular weight of 282.13 g/mol. Its IUPAC name is 3-[4,4,5-trimethyl-5-[(sulfonylamino)methyl]-1,3,2-dioxaborolan-2-yl]pyridine.

Molecular Properties

Compound Name3-[4,4,5-trimethyl-5-[(sulfonylamino)methyl]-1,3,2-dioxaborolan-2-yl]pyridine
PubChem CID141384752
Molecular FormulaC11H15BN2O4S
Molecular Weight282.13 g/mol
Exact Mass282.08
IUPAC Name3-[4,4,5-trimethyl-5-[(sulfonylamino)methyl]-1,3,2-dioxaborolan-2-yl]pyridine
SMILESCC1(C)OB(c2cccnc2)OC1(C)CN=S(=O)=O
InChIInChI=1S/C11H15BN2O4S/c1-10(2)11(3,8-14-19(15)16)18-12(17-10)9-5-4-6-13-7-9/h4-7H,8H2,1-3H3
InChIKeyOFJIOSSQQQPDRP-UHFFFAOYSA-N
XLogP0.42
TPSA77.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.13
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4,6-dipyridin-3-yl-1,3,5,2,4,6-trioxatriborinan-2-yl)pyridine;ethane
CID 143111998
2-pyridin-3-yl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine
CID 90182370
3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
CID 155691422
4,4,5-trimethyl-2-phenyl-5-(2-phenylethyl)-1,3,2-dioxaborolane
CID 175605277
3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 59638589
ethane;3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 144746462
1-(pyridin-3-ylmethyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 67081143
argon;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
CID 159310309
4,4,5,5-tetramethyl-2-[4-[(sulfinoamino)methyl]phenyl]-1,3,2-dioxaborolane
CID 68862557
N-pyridazin-3-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 71222764
1-pyridin-4-yl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
CID 149014655
molecular hydrogen;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 176565581

Frequently Asked Questions

What is the IUPAC name of 3-[4,4,5-trimethyl-5-[(sulfonylamino)methyl]-1,3,2-dioxaborolan-2-yl]pyridine?
The IUPAC name of 3-[4,4,5-trimethyl-5-[(sulfonylamino)methyl]-1,3,2-dioxaborolan-2-yl]pyridine (CID 141384752) is 3-[4,4,5-trimethyl-5-[(sulfonylamino)methyl]-1,3,2-dioxaborolan-2-yl]pyridine.
What is the SMILES notation for 3-[4,4,5-trimethyl-5-[(sulfonylamino)methyl]-1,3,2-dioxaborolan-2-yl]pyridine?
The canonical SMILES for 3-[4,4,5-trimethyl-5-[(sulfonylamino)methyl]-1,3,2-dioxaborolan-2-yl]pyridine is CC1(C)OB(c2cccnc2)OC1(C)CN=S(=O)=O.
What is the InChIKey of 3-[4,4,5-trimethyl-5-[(sulfonylamino)methyl]-1,3,2-dioxaborolan-2-yl]pyridine?
The InChIKey is OFJIOSSQQQPDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BN2O4S/c1-10(2)11(3,8-14-19(15)16)18-12(17-10)9-5-4-6-13-7-9/h4-7H,8H2,1-3H3.
What are the key properties of 3-[4,4,5-trimethyl-5-[(sulfonylamino)methyl]-1,3,2-dioxaborolan-2-yl]pyridine?
3-[4,4,5-trimethyl-5-[(sulfonylamino)methyl]-1,3,2-dioxaborolan-2-yl]pyridine has a molecular weight of 282.13 g/mol, XLogP of 0.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,4,5-trimethyl-5-[(sulfonylamino)methyl]-1,3,2-dioxaborolan-2-yl]pyridine is sourced from PubChem (CID 141384752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).