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

C18H23BN2O4S — CID 67982772

IUPACN-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide
SMILESCc1ncc(B2OC(C)(C)C(C)(C)O2)cc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H23BN2O4S/c1-13-16(21-26(22,23)15-9-7-6-8-10-15)11-14(12-20-13)19-24-17(2,3)18(4,5)25-19/h6-12,21H,1-5H3
InChIKeyCCVKDCBDJNZXOB-UHFFFAOYSA-N
MW374.27 g/mol
LogP2.49
Rot. Bonds4

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

N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide (PubChem CID 67982772) has the molecular formula C18H23BN2O4S and a molecular weight of 374.27 g/mol. Its IUPAC name is N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide
PubChem CID67982772
Molecular FormulaC18H23BN2O4S
Molecular Weight374.27 g/mol
Exact Mass374.15
IUPAC NameN-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide
SMILESCc1ncc(B2OC(C)(C)C(C)(C)O2)cc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H23BN2O4S/c1-13-16(21-26(22,23)15-9-7-6-8-10-15)11-14(12-20-13)19-24-17(2,3)18(4,5)25-19/h6-12,21H,1-5H3
InChIKeyCCVKDCBDJNZXOB-UHFFFAOYSA-N
XLogP2.49
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.27
LogP ≤ 52.49
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-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide?
The IUPAC name of N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide (CID 67982772) is N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide is Cc1ncc(B2OC(C)(C)C(C)(C)O2)cc1NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide?
The InChIKey is CCVKDCBDJNZXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BN2O4S/c1-13-16(21-26(22,23)15-9-7-6-8-10-15)11-14(12-20-13)19-24-17(2,3)18(4,5)25-19/h6-12,21H,1-5H3.
What are the key properties of N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide?
N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide has a molecular weight of 374.27 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 67982772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).