1-hydroxy-3-(4-phenylphenyl)sulfonylazepan-2-one

C18H19NO4S — CID 59467973

IUPAC1-hydroxy-3-(4-phenylphenyl)sulfonylazepan-2-one
SMILESO=C1C(S(=O)(=O)c2ccc(-c3ccccc3)cc2)CCCCN1O
InChIInChI=1S/C18H19NO4S/c20-18-17(8-4-5-13-19(18)21)24(22,23)16-11-9-15(10-12-16)14-6-2-1-3-7-14/h1-3,6-7,9-12,17,21H,4-5,8,13H2
InChIKeyYBQHKLGNYZCFKM-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.90
Rot. Bonds3

About 1-hydroxy-3-(4-phenylphenyl)sulfonylazepan-2-one

1-hydroxy-3-(4-phenylphenyl)sulfonylazepan-2-one (PubChem CID 59467973) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is 1-hydroxy-3-(4-phenylphenyl)sulfonylazepan-2-one.

Molecular Properties

Compound Name1-hydroxy-3-(4-phenylphenyl)sulfonylazepan-2-one
PubChem CID59467973
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name1-hydroxy-3-(4-phenylphenyl)sulfonylazepan-2-one
SMILESO=C1C(S(=O)(=O)c2ccc(-c3ccccc3)cc2)CCCCN1O
InChIInChI=1S/C18H19NO4S/c20-18-17(8-4-5-13-19(18)21)24(22,23)16-11-9-15(10-12-16)14-6-2-1-3-7-14/h1-3,6-7,9-12,17,21H,4-5,8,13H2
InChIKeyYBQHKLGNYZCFKM-UHFFFAOYSA-N
XLogP2.90
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-(4-phenylphenyl)sulfonylazepan-2-one?
The IUPAC name of 1-hydroxy-3-(4-phenylphenyl)sulfonylazepan-2-one (CID 59467973) is 1-hydroxy-3-(4-phenylphenyl)sulfonylazepan-2-one.
What is the SMILES notation for 1-hydroxy-3-(4-phenylphenyl)sulfonylazepan-2-one?
The canonical SMILES for 1-hydroxy-3-(4-phenylphenyl)sulfonylazepan-2-one is O=C1C(S(=O)(=O)c2ccc(-c3ccccc3)cc2)CCCCN1O.
What is the InChIKey of 1-hydroxy-3-(4-phenylphenyl)sulfonylazepan-2-one?
The InChIKey is YBQHKLGNYZCFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c20-18-17(8-4-5-13-19(18)21)24(22,23)16-11-9-15(10-12-16)14-6-2-1-3-7-14/h1-3,6-7,9-12,17,21H,4-5,8,13H2.
What are the key properties of 1-hydroxy-3-(4-phenylphenyl)sulfonylazepan-2-one?
1-hydroxy-3-(4-phenylphenyl)sulfonylazepan-2-one has a molecular weight of 345.42 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-(4-phenylphenyl)sulfonylazepan-2-one is sourced from PubChem (CID 59467973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).