6-[4-(4-phenylphenyl)sulfonylbutoxy]-1H-quinolin-2-one

C25H23NO4S — CID 20539981

IUPAC6-[4-(4-phenylphenyl)sulfonylbutoxy]-1H-quinolin-2-one
SMILESO=c1ccc2cc(OCCCCS(=O)(=O)c3ccc(-c4ccccc4)cc3)ccc2[nH]1
InChIInChI=1S/C25H23NO4S/c27-25-15-10-21-18-22(11-14-24(21)26-25)30-16-4-5-17-31(28,29)23-12-8-20(9-13-23)19-6-2-1-3-7-19/h1-3,6-15,18H,4-5,16-17H2,(H,26,27)
InChIKeyGHKNAGUVTSHNMB-UHFFFAOYSA-N
MW433.53 g/mol
LogP4.83
Rot. Bonds8

About 6-[4-(4-phenylphenyl)sulfonylbutoxy]-1H-quinolin-2-one

6-[4-(4-phenylphenyl)sulfonylbutoxy]-1H-quinolin-2-one (PubChem CID 20539981) has the molecular formula C25H23NO4S and a molecular weight of 433.53 g/mol. Its IUPAC name is 6-[4-(4-phenylphenyl)sulfonylbutoxy]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[4-(4-phenylphenyl)sulfonylbutoxy]-1H-quinolin-2-one
PubChem CID20539981
Molecular FormulaC25H23NO4S
Molecular Weight433.53 g/mol
Exact Mass433.13
IUPAC Name6-[4-(4-phenylphenyl)sulfonylbutoxy]-1H-quinolin-2-one
SMILESO=c1ccc2cc(OCCCCS(=O)(=O)c3ccc(-c4ccccc4)cc3)ccc2[nH]1
InChIInChI=1S/C25H23NO4S/c27-25-15-10-21-18-22(11-14-24(21)26-25)30-16-4-5-17-31(28,29)23-12-8-20(9-13-23)19-6-2-1-3-7-19/h1-3,6-15,18H,4-5,16-17H2,(H,26,27)
InChIKeyGHKNAGUVTSHNMB-UHFFFAOYSA-N
XLogP4.83
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-phenylphenyl)sulfonylbutoxy]-1H-quinolin-2-one?
The IUPAC name of 6-[4-(4-phenylphenyl)sulfonylbutoxy]-1H-quinolin-2-one (CID 20539981) is 6-[4-(4-phenylphenyl)sulfonylbutoxy]-1H-quinolin-2-one.
What is the SMILES notation for 6-[4-(4-phenylphenyl)sulfonylbutoxy]-1H-quinolin-2-one?
The canonical SMILES for 6-[4-(4-phenylphenyl)sulfonylbutoxy]-1H-quinolin-2-one is O=c1ccc2cc(OCCCCS(=O)(=O)c3ccc(-c4ccccc4)cc3)ccc2[nH]1.
What is the InChIKey of 6-[4-(4-phenylphenyl)sulfonylbutoxy]-1H-quinolin-2-one?
The InChIKey is GHKNAGUVTSHNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO4S/c27-25-15-10-21-18-22(11-14-24(21)26-25)30-16-4-5-17-31(28,29)23-12-8-20(9-13-23)19-6-2-1-3-7-19/h1-3,6-15,18H,4-5,16-17H2,(H,26,27).
What are the key properties of 6-[4-(4-phenylphenyl)sulfonylbutoxy]-1H-quinolin-2-one?
6-[4-(4-phenylphenyl)sulfonylbutoxy]-1H-quinolin-2-one has a molecular weight of 433.53 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-phenylphenyl)sulfonylbutoxy]-1H-quinolin-2-one is sourced from PubChem (CID 20539981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).