N-ethyl-2-fluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine-4-sulfonamide

C19H25BFN3O5S — CID 175120406

IUPACN-ethyl-2-fluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine-4-sulfonamide
SMILESCCN(c1nc(B2OC(C)(C)C(C)(C)O2)ccc1OC)S(=O)(=O)c1ccnc(F)c1
InChIInChI=1S/C19H25BFN3O5S/c1-7-24(30(25,26)13-10-11-22-16(21)12-13)17-14(27-6)8-9-15(23-17)20-28-18(2,3)19(4,5)29-20/h8-12H,7H2,1-6H3
InChIKeyPRLABVSZVXQZHP-UHFFFAOYSA-N
MW437.30 g/mol
LogP2.14
Rot. Bonds6

About N-ethyl-2-fluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine-4-sulfonamide

N-ethyl-2-fluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine-4-sulfonamide (PubChem CID 175120406) has the molecular formula C19H25BFN3O5S and a molecular weight of 437.30 g/mol. Its IUPAC name is N-ethyl-2-fluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine-4-sulfonamide.

Molecular Properties

Compound NameN-ethyl-2-fluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine-4-sulfonamide
PubChem CID175120406
Molecular FormulaC19H25BFN3O5S
Molecular Weight437.30 g/mol
Exact Mass437.16
IUPAC NameN-ethyl-2-fluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine-4-sulfonamide
SMILESCCN(c1nc(B2OC(C)(C)C(C)(C)O2)ccc1OC)S(=O)(=O)c1ccnc(F)c1
InChIInChI=1S/C19H25BFN3O5S/c1-7-24(30(25,26)13-10-11-22-16(21)12-13)17-14(27-6)8-9-15(23-17)20-28-18(2,3)19(4,5)29-20/h8-12H,7H2,1-6H3
InChIKeyPRLABVSZVXQZHP-UHFFFAOYSA-N
XLogP2.14
TPSA90.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.30
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-fluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine-4-sulfonamide?
The IUPAC name of N-ethyl-2-fluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine-4-sulfonamide (CID 175120406) is N-ethyl-2-fluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine-4-sulfonamide.
What is the SMILES notation for N-ethyl-2-fluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine-4-sulfonamide?
The canonical SMILES for N-ethyl-2-fluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine-4-sulfonamide is CCN(c1nc(B2OC(C)(C)C(C)(C)O2)ccc1OC)S(=O)(=O)c1ccnc(F)c1.
What is the InChIKey of N-ethyl-2-fluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine-4-sulfonamide?
The InChIKey is PRLABVSZVXQZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BFN3O5S/c1-7-24(30(25,26)13-10-11-22-16(21)12-13)17-14(27-6)8-9-15(23-17)20-28-18(2,3)19(4,5)29-20/h8-12H,7H2,1-6H3.
What are the key properties of N-ethyl-2-fluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine-4-sulfonamide?
N-ethyl-2-fluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine-4-sulfonamide has a molecular weight of 437.30 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-fluoro-N-[3-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine-4-sulfonamide is sourced from PubChem (CID 175120406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).