2-amino-N-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide

C16H21BN4O4S — CID 66806993

IUPAC2-amino-N-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide
SMILESCC1(C)OB(c2cnc(N)c(S(=O)(=O)Nc3cccnc3)c2)OC1(C)C
InChIInChI=1S/C16H21BN4O4S/c1-15(2)16(3,4)25-17(24-15)11-8-13(14(18)20-9-11)26(22,23)21-12-6-5-7-19-10-12/h5-10,21H,1-4H3,(H2,18,20)
InChIKeyFOTPLNNXGMIVNN-UHFFFAOYSA-N
MW376.25 g/mol
LogP1.16
Rot. Bonds4

About 2-amino-N-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide

2-amino-N-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide (PubChem CID 66806993) has the molecular formula C16H21BN4O4S and a molecular weight of 376.25 g/mol. Its IUPAC name is 2-amino-N-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide.

Molecular Properties

Compound Name2-amino-N-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide
PubChem CID66806993
Molecular FormulaC16H21BN4O4S
Molecular Weight376.25 g/mol
Exact Mass376.14
IUPAC Name2-amino-N-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide
SMILESCC1(C)OB(c2cnc(N)c(S(=O)(=O)Nc3cccnc3)c2)OC1(C)C
InChIInChI=1S/C16H21BN4O4S/c1-15(2)16(3,4)25-17(24-15)11-8-13(14(18)20-9-11)26(22,23)21-12-6-5-7-19-10-12/h5-10,21H,1-4H3,(H2,18,20)
InChIKeyFOTPLNNXGMIVNN-UHFFFAOYSA-N
XLogP1.16
TPSA116.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide?
The IUPAC name of 2-amino-N-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide (CID 66806993) is 2-amino-N-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide.
What is the SMILES notation for 2-amino-N-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide?
The canonical SMILES for 2-amino-N-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide is CC1(C)OB(c2cnc(N)c(S(=O)(=O)Nc3cccnc3)c2)OC1(C)C.
What is the InChIKey of 2-amino-N-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide?
The InChIKey is FOTPLNNXGMIVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BN4O4S/c1-15(2)16(3,4)25-17(24-15)11-8-13(14(18)20-9-11)26(22,23)21-12-6-5-7-19-10-12/h5-10,21H,1-4H3,(H2,18,20).
What are the key properties of 2-amino-N-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide?
2-amino-N-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide has a molecular weight of 376.25 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide is sourced from PubChem (CID 66806993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).