N-[6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-2-sulfanylbenzenesulfonamide

C18H23BN2O5S2 — CID 156664015

IUPACN-[6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-2-sulfanylbenzenesulfonamide
SMILESCOc1nc(NS(=O)(=O)c2ccccc2S)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H23BN2O5S2/c1-17(2)18(3,4)26-19(25-17)12-10-11-15(20-16(12)24-5)21-28(22,23)14-9-7-6-8-13(14)27/h6-11,27H,1-5H3,(H,20,21)
InChIKeyLSYHXWPQOJWMGC-UHFFFAOYSA-N
MW422.34 g/mol
LogP2.48
Rot. Bonds5

About N-[6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-2-sulfanylbenzenesulfonamide

N-[6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-2-sulfanylbenzenesulfonamide (PubChem CID 156664015) has the molecular formula C18H23BN2O5S2 and a molecular weight of 422.34 g/mol. Its IUPAC name is N-[6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-2-sulfanylbenzenesulfonamide.

Molecular Properties

Compound NameN-[6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-2-sulfanylbenzenesulfonamide
PubChem CID156664015
Molecular FormulaC18H23BN2O5S2
Molecular Weight422.34 g/mol
Exact Mass422.11
IUPAC NameN-[6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-2-sulfanylbenzenesulfonamide
SMILESCOc1nc(NS(=O)(=O)c2ccccc2S)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H23BN2O5S2/c1-17(2)18(3,4)26-19(25-17)12-10-11-15(20-16(12)24-5)21-28(22,23)14-9-7-6-8-13(14)27/h6-11,27H,1-5H3,(H,20,21)
InChIKeyLSYHXWPQOJWMGC-UHFFFAOYSA-N
XLogP2.48
TPSA86.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.34
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-2-sulfanylbenzenesulfonamide?
The IUPAC name of N-[6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-2-sulfanylbenzenesulfonamide (CID 156664015) is N-[6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-2-sulfanylbenzenesulfonamide.
What is the SMILES notation for N-[6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-2-sulfanylbenzenesulfonamide?
The canonical SMILES for N-[6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-2-sulfanylbenzenesulfonamide is COc1nc(NS(=O)(=O)c2ccccc2S)ccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N-[6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-2-sulfanylbenzenesulfonamide?
The InChIKey is LSYHXWPQOJWMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BN2O5S2/c1-17(2)18(3,4)26-19(25-17)12-10-11-15(20-16(12)24-5)21-28(22,23)14-9-7-6-8-13(14)27/h6-11,27H,1-5H3,(H,20,21).
What are the key properties of N-[6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-2-sulfanylbenzenesulfonamide?
N-[6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-2-sulfanylbenzenesulfonamide has a molecular weight of 422.34 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-2-sulfanylbenzenesulfonamide is sourced from PubChem (CID 156664015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).