N-[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide

C16H17BN2O4S — CID 89030492

IUPACN-[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide
SMILESC=C1OB(c2cncc(NS(=O)(=O)c3ccccc3)c2)OC1(C)C
InChIInChI=1S/C16H17BN2O4S/c1-12-16(2,3)23-17(22-12)13-9-14(11-18-10-13)19-24(20,21)15-7-5-4-6-8-15/h4-11,19H,1H2,2-3H3
InChIKeyPGWGNORYSHHJPD-UHFFFAOYSA-N
MW344.20 g/mol
LogP1.92
Rot. Bonds4

About N-[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide

N-[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide (PubChem CID 89030492) has the molecular formula C16H17BN2O4S and a molecular weight of 344.20 g/mol. Its IUPAC name is N-[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide
PubChem CID89030492
Molecular FormulaC16H17BN2O4S
Molecular Weight344.20 g/mol
Exact Mass344.10
IUPAC NameN-[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide
SMILESC=C1OB(c2cncc(NS(=O)(=O)c3ccccc3)c2)OC1(C)C
InChIInChI=1S/C16H17BN2O4S/c1-12-16(2,3)23-17(22-12)13-9-14(11-18-10-13)19-24(20,21)15-7-5-4-6-8-15/h4-11,19H,1H2,2-3H3
InChIKeyPGWGNORYSHHJPD-UHFFFAOYSA-N
XLogP1.92
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.20
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide?
The IUPAC name of N-[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide (CID 89030492) is N-[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for N-[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for N-[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide is C=C1OB(c2cncc(NS(=O)(=O)c3ccccc3)c2)OC1(C)C.
What is the InChIKey of N-[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide?
The InChIKey is PGWGNORYSHHJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BN2O4S/c1-12-16(2,3)23-17(22-12)13-9-14(11-18-10-13)19-24(20,21)15-7-5-4-6-8-15/h4-11,19H,1H2,2-3H3.
What are the key properties of N-[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide?
N-[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide has a molecular weight of 344.20 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 89030492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).