4-(4-acetylphenoxy)-N-[3-(azepan-1-ylsulfonyl)phenyl]butanamide

C24H30N2O5S — CID 4803938

IUPAC4-(4-acetylphenoxy)-N-[3-(azepan-1-ylsulfonyl)phenyl]butanamide
SMILESCC(=O)c1ccc(OCCCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1
InChIInChI=1S/C24H30N2O5S/c1-19(27)20-11-13-22(14-12-20)31-17-7-10-24(28)25-21-8-6-9-23(18-21)32(29,30)26-15-4-2-3-5-16-26/h6,8-9,11-14,18H,2-5,7,10,15-17H2,1H3,(H,25,28)
InChIKeySFNXIHTZDRMWHP-UHFFFAOYSA-N
MW458.58 g/mol
LogP4.25
Rot. Bonds9

About 4-(4-acetylphenoxy)-N-[3-(azepan-1-ylsulfonyl)phenyl]butanamide

4-(4-acetylphenoxy)-N-[3-(azepan-1-ylsulfonyl)phenyl]butanamide (PubChem CID 4803938) has the molecular formula C24H30N2O5S and a molecular weight of 458.58 g/mol. Its IUPAC name is 4-(4-acetylphenoxy)-N-[3-(azepan-1-ylsulfonyl)phenyl]butanamide.

Molecular Properties

Compound Name4-(4-acetylphenoxy)-N-[3-(azepan-1-ylsulfonyl)phenyl]butanamide
PubChem CID4803938
Molecular FormulaC24H30N2O5S
Molecular Weight458.58 g/mol
Exact Mass458.19
IUPAC Name4-(4-acetylphenoxy)-N-[3-(azepan-1-ylsulfonyl)phenyl]butanamide
SMILESCC(=O)c1ccc(OCCCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1
InChIInChI=1S/C24H30N2O5S/c1-19(27)20-11-13-22(14-12-20)31-17-7-10-24(28)25-21-8-6-9-23(18-21)32(29,30)26-15-4-2-3-5-16-26/h6,8-9,11-14,18H,2-5,7,10,15-17H2,1H3,(H,25,28)
InChIKeySFNXIHTZDRMWHP-UHFFFAOYSA-N
XLogP4.25
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-(4-acetylphenoxy)-N-[3-(azepan-1-ylsulfonyl)phenyl]butanamide?
The IUPAC name of 4-(4-acetylphenoxy)-N-[3-(azepan-1-ylsulfonyl)phenyl]butanamide (CID 4803938) is 4-(4-acetylphenoxy)-N-[3-(azepan-1-ylsulfonyl)phenyl]butanamide.
What is the SMILES notation for 4-(4-acetylphenoxy)-N-[3-(azepan-1-ylsulfonyl)phenyl]butanamide?
The canonical SMILES for 4-(4-acetylphenoxy)-N-[3-(azepan-1-ylsulfonyl)phenyl]butanamide is CC(=O)c1ccc(OCCCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1.
What is the InChIKey of 4-(4-acetylphenoxy)-N-[3-(azepan-1-ylsulfonyl)phenyl]butanamide?
The InChIKey is SFNXIHTZDRMWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5S/c1-19(27)20-11-13-22(14-12-20)31-17-7-10-24(28)25-21-8-6-9-23(18-21)32(29,30)26-15-4-2-3-5-16-26/h6,8-9,11-14,18H,2-5,7,10,15-17H2,1H3,(H,25,28).
What are the key properties of 4-(4-acetylphenoxy)-N-[3-(azepan-1-ylsulfonyl)phenyl]butanamide?
4-(4-acetylphenoxy)-N-[3-(azepan-1-ylsulfonyl)phenyl]butanamide has a molecular weight of 458.58 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylphenoxy)-N-[3-(azepan-1-ylsulfonyl)phenyl]butanamide is sourced from PubChem (CID 4803938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).