1-benzoyl-3-naphthalen-2-ylsulfonylazepan-2-one

C23H21NO4S — CID 4077538

IUPAC1-benzoyl-3-naphthalen-2-ylsulfonylazepan-2-one
SMILESO=C(c1ccccc1)N1CCCCC(S(=O)(=O)c2ccc3ccccc3c2)C1=O
InChIInChI=1S/C23H21NO4S/c25-22(18-9-2-1-3-10-18)24-15-7-6-12-21(23(24)26)29(27,28)20-14-13-17-8-4-5-11-19(17)16-20/h1-5,8-11,13-14,16,21H,6-7,12,15H2
InChIKeyFIMUHFBHAOIHPF-UHFFFAOYSA-N
MW407.49 g/mol
LogP3.84
Rot. Bonds3

About 1-benzoyl-3-naphthalen-2-ylsulfonylazepan-2-one

1-benzoyl-3-naphthalen-2-ylsulfonylazepan-2-one (PubChem CID 4077538) has the molecular formula C23H21NO4S and a molecular weight of 407.49 g/mol. Its IUPAC name is 1-benzoyl-3-naphthalen-2-ylsulfonylazepan-2-one.

Molecular Properties

Compound Name1-benzoyl-3-naphthalen-2-ylsulfonylazepan-2-one
PubChem CID4077538
Molecular FormulaC23H21NO4S
Molecular Weight407.49 g/mol
Exact Mass407.12
IUPAC Name1-benzoyl-3-naphthalen-2-ylsulfonylazepan-2-one
SMILESO=C(c1ccccc1)N1CCCCC(S(=O)(=O)c2ccc3ccccc3c2)C1=O
InChIInChI=1S/C23H21NO4S/c25-22(18-9-2-1-3-10-18)24-15-7-6-12-21(23(24)26)29(27,28)20-14-13-17-8-4-5-11-19(17)16-20/h1-5,8-11,13-14,16,21H,6-7,12,15H2
InChIKeyFIMUHFBHAOIHPF-UHFFFAOYSA-N
XLogP3.84
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-3-naphthalen-2-ylsulfonylazepan-2-one?
The IUPAC name of 1-benzoyl-3-naphthalen-2-ylsulfonylazepan-2-one (CID 4077538) is 1-benzoyl-3-naphthalen-2-ylsulfonylazepan-2-one.
What is the SMILES notation for 1-benzoyl-3-naphthalen-2-ylsulfonylazepan-2-one?
The canonical SMILES for 1-benzoyl-3-naphthalen-2-ylsulfonylazepan-2-one is O=C(c1ccccc1)N1CCCCC(S(=O)(=O)c2ccc3ccccc3c2)C1=O.
What is the InChIKey of 1-benzoyl-3-naphthalen-2-ylsulfonylazepan-2-one?
The InChIKey is FIMUHFBHAOIHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4S/c25-22(18-9-2-1-3-10-18)24-15-7-6-12-21(23(24)26)29(27,28)20-14-13-17-8-4-5-11-19(17)16-20/h1-5,8-11,13-14,16,21H,6-7,12,15H2.
What are the key properties of 1-benzoyl-3-naphthalen-2-ylsulfonylazepan-2-one?
1-benzoyl-3-naphthalen-2-ylsulfonylazepan-2-one has a molecular weight of 407.49 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-3-naphthalen-2-ylsulfonylazepan-2-one is sourced from PubChem (CID 4077538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).