hexyl 2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]sulfonylamino]acetate

C19H31BN2O6S — CID 123932065

IUPAChexyl 2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]sulfonylamino]acetate
SMILESCCCCCCOC(=O)CNS(=O)(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C19H31BN2O6S/c1-6-7-8-9-10-26-17(23)14-22-29(24,25)16-11-15(12-21-13-16)20-27-18(2,3)19(4,5)28-20/h11-13,22H,6-10,14H2,1-5H3
InChIKeyRGVYIUFBWDCNOM-UHFFFAOYSA-N
MW426.34 g/mol
LogP1.78
Rot. Bonds10

About hexyl 2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]sulfonylamino]acetate

hexyl 2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]sulfonylamino]acetate (PubChem CID 123932065) has the molecular formula C19H31BN2O6S and a molecular weight of 426.34 g/mol. Its IUPAC name is hexyl 2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]sulfonylamino]acetate.

Molecular Properties

Compound Namehexyl 2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]sulfonylamino]acetate
PubChem CID123932065
Molecular FormulaC19H31BN2O6S
Molecular Weight426.34 g/mol
Exact Mass426.20
IUPAC Namehexyl 2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]sulfonylamino]acetate
SMILESCCCCCCOC(=O)CNS(=O)(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C19H31BN2O6S/c1-6-7-8-9-10-26-17(23)14-22-29(24,25)16-11-15(12-21-13-16)20-27-18(2,3)19(4,5)28-20/h11-13,22H,6-10,14H2,1-5H3
InChIKeyRGVYIUFBWDCNOM-UHFFFAOYSA-N
XLogP1.78
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.34
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze hexyl 2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]sulfonylamino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-pentoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 79662779
butyl 3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 131739855
methyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]acetate
CID 91052509
butyl 2-[(3-chloro-4-methylphenyl)sulfonylamino]acetate
CID 3376681
4,4,5,5-tetramethyl-2-(4-octoxyphenyl)-1,3,2-dioxaborolane
CID 130161708
3-pent-4-enoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 79662771
4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]sulfonyl]morpholine
CID 59353593
CID 156540534
CID 156540534
octyl (3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate
CID 102459214
CID 88820097
CID 88820097
3-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 90425188
dioctyl pyridine-3,5-dicarboxylate
CID 102176297

Frequently Asked Questions

What is the IUPAC name of hexyl 2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]sulfonylamino]acetate?
The IUPAC name of hexyl 2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]sulfonylamino]acetate (CID 123932065) is hexyl 2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]sulfonylamino]acetate.
What is the SMILES notation for hexyl 2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]sulfonylamino]acetate?
The canonical SMILES for hexyl 2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]sulfonylamino]acetate is CCCCCCOC(=O)CNS(=O)(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of hexyl 2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]sulfonylamino]acetate?
The InChIKey is RGVYIUFBWDCNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31BN2O6S/c1-6-7-8-9-10-26-17(23)14-22-29(24,25)16-11-15(12-21-13-16)20-27-18(2,3)19(4,5)28-20/h11-13,22H,6-10,14H2,1-5H3.
What are the key properties of hexyl 2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]sulfonylamino]acetate?
hexyl 2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]sulfonylamino]acetate has a molecular weight of 426.34 g/mol, XLogP of 1.78, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]sulfonylamino]acetate is sourced from PubChem (CID 123932065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).