5-[6-chloro-5-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-3-pyridinyl]-N-methylpyridine-3-carboxamide

C20H17ClN4O4S — CID 162645308

IUPAC5-[6-chloro-5-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-3-pyridinyl]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cncc(-c2cnc(Cl)c(NS(=O)(=O)c3ccc4c(c3)CCO4)c2)c1
InChIInChI=1S/C20H17ClN4O4S/c1-22-20(26)15-6-13(9-23-10-15)14-8-17(19(21)24-11-14)25-30(27,28)16-2-3-18-12(7-16)4-5-29-18/h2-3,6-11,25H,4-5H2,1H3,(H,22,26)
InChIKeyIKFOPLMCUBZYDF-UHFFFAOYSA-N
MW444.90 g/mol
LogP2.89
Rot. Bonds5

About 5-[6-chloro-5-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-3-pyridinyl]-N-methylpyridine-3-carboxamide

5-[6-chloro-5-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-3-pyridinyl]-N-methylpyridine-3-carboxamide (PubChem CID 162645308) has the molecular formula C20H17ClN4O4S and a molecular weight of 444.90 g/mol. Its IUPAC name is 5-[6-chloro-5-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-3-pyridinyl]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-[6-chloro-5-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-3-pyridinyl]-N-methylpyridine-3-carboxamide
PubChem CID162645308
Molecular FormulaC20H17ClN4O4S
Molecular Weight444.90 g/mol
Exact Mass444.07
IUPAC Name5-[6-chloro-5-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-3-pyridinyl]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cncc(-c2cnc(Cl)c(NS(=O)(=O)c3ccc4c(c3)CCO4)c2)c1
InChIInChI=1S/C20H17ClN4O4S/c1-22-20(26)15-6-13(9-23-10-15)14-8-17(19(21)24-11-14)25-30(27,28)16-2-3-18-12(7-16)4-5-29-18/h2-3,6-11,25H,4-5H2,1H3,(H,22,26)
InChIKeyIKFOPLMCUBZYDF-UHFFFAOYSA-N
XLogP2.89
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.90
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[6-chloro-5-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-3-pyridinyl]-N-methylpyridine-3-carboxamide?
The IUPAC name of 5-[6-chloro-5-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-3-pyridinyl]-N-methylpyridine-3-carboxamide (CID 162645308) is 5-[6-chloro-5-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-3-pyridinyl]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 5-[6-chloro-5-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-3-pyridinyl]-N-methylpyridine-3-carboxamide?
The canonical SMILES for 5-[6-chloro-5-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-3-pyridinyl]-N-methylpyridine-3-carboxamide is CNC(=O)c1cncc(-c2cnc(Cl)c(NS(=O)(=O)c3ccc4c(c3)CCO4)c2)c1.
What is the InChIKey of 5-[6-chloro-5-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-3-pyridinyl]-N-methylpyridine-3-carboxamide?
The InChIKey is IKFOPLMCUBZYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O4S/c1-22-20(26)15-6-13(9-23-10-15)14-8-17(19(21)24-11-14)25-30(27,28)16-2-3-18-12(7-16)4-5-29-18/h2-3,6-11,25H,4-5H2,1H3,(H,22,26).
What are the key properties of 5-[6-chloro-5-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-3-pyridinyl]-N-methylpyridine-3-carboxamide?
5-[6-chloro-5-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-3-pyridinyl]-N-methylpyridine-3-carboxamide has a molecular weight of 444.90 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-chloro-5-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-3-pyridinyl]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 162645308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).