4-(4-oxo-5-phenoxy-2-sulfanylidenepentyl)-N-pyrimidin-2-ylbenzenesulfonamide

C21H19N3O4S2 — CID 162300958

IUPAC4-(4-oxo-5-phenoxy-2-sulfanylidenepentyl)-N-pyrimidin-2-ylbenzenesulfonamide
SMILESO=C(COc1ccccc1)CC(=S)Cc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C21H19N3O4S2/c25-17(15-28-18-5-2-1-3-6-18)14-19(29)13-16-7-9-20(10-8-16)30(26,27)24-21-22-11-4-12-23-21/h1-12H,13-15H2,(H,22,23,24)
InChIKeyKZYBMMVABXWDGR-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.23
Rot. Bonds10

About 4-(4-oxo-5-phenoxy-2-sulfanylidenepentyl)-N-pyrimidin-2-ylbenzenesulfonamide

4-(4-oxo-5-phenoxy-2-sulfanylidenepentyl)-N-pyrimidin-2-ylbenzenesulfonamide (PubChem CID 162300958) has the molecular formula C21H19N3O4S2 and a molecular weight of 441.53 g/mol. Its IUPAC name is 4-(4-oxo-5-phenoxy-2-sulfanylidenepentyl)-N-pyrimidin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-(4-oxo-5-phenoxy-2-sulfanylidenepentyl)-N-pyrimidin-2-ylbenzenesulfonamide
PubChem CID162300958
Molecular FormulaC21H19N3O4S2
Molecular Weight441.53 g/mol
Exact Mass441.08
IUPAC Name4-(4-oxo-5-phenoxy-2-sulfanylidenepentyl)-N-pyrimidin-2-ylbenzenesulfonamide
SMILESO=C(COc1ccccc1)CC(=S)Cc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C21H19N3O4S2/c25-17(15-28-18-5-2-1-3-6-18)14-19(29)13-16-7-9-20(10-8-16)30(26,27)24-21-22-11-4-12-23-21/h1-12H,13-15H2,(H,22,23,24)
InChIKeyKZYBMMVABXWDGR-UHFFFAOYSA-N
XLogP3.23
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-oxo-5-phenoxy-2-sulfanylidenepentyl)-N-pyrimidin-2-ylbenzenesulfonamide?
The IUPAC name of 4-(4-oxo-5-phenoxy-2-sulfanylidenepentyl)-N-pyrimidin-2-ylbenzenesulfonamide (CID 162300958) is 4-(4-oxo-5-phenoxy-2-sulfanylidenepentyl)-N-pyrimidin-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-(4-oxo-5-phenoxy-2-sulfanylidenepentyl)-N-pyrimidin-2-ylbenzenesulfonamide?
The canonical SMILES for 4-(4-oxo-5-phenoxy-2-sulfanylidenepentyl)-N-pyrimidin-2-ylbenzenesulfonamide is O=C(COc1ccccc1)CC(=S)Cc1ccc(S(=O)(=O)Nc2ncccn2)cc1.
What is the InChIKey of 4-(4-oxo-5-phenoxy-2-sulfanylidenepentyl)-N-pyrimidin-2-ylbenzenesulfonamide?
The InChIKey is KZYBMMVABXWDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S2/c25-17(15-28-18-5-2-1-3-6-18)14-19(29)13-16-7-9-20(10-8-16)30(26,27)24-21-22-11-4-12-23-21/h1-12H,13-15H2,(H,22,23,24).
What are the key properties of 4-(4-oxo-5-phenoxy-2-sulfanylidenepentyl)-N-pyrimidin-2-ylbenzenesulfonamide?
4-(4-oxo-5-phenoxy-2-sulfanylidenepentyl)-N-pyrimidin-2-ylbenzenesulfonamide has a molecular weight of 441.53 g/mol, XLogP of 3.23, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-oxo-5-phenoxy-2-sulfanylidenepentyl)-N-pyrimidin-2-ylbenzenesulfonamide is sourced from PubChem (CID 162300958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).