[4-(4-fluorophenyl)-4-oxobutyl] 3-(azepan-1-ylsulfonyl)benzoate

C23H26FNO5S — CID 2545152

IUPAC[4-(4-fluorophenyl)-4-oxobutyl] 3-(azepan-1-ylsulfonyl)benzoate
SMILESO=C(CCCOC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc(F)cc1
InChIInChI=1S/C23H26FNO5S/c24-20-12-10-18(11-13-20)22(26)9-6-16-30-23(27)19-7-5-8-21(17-19)31(28,29)25-14-3-1-2-4-15-25/h5,7-8,10-13,17H,1-4,6,9,14-16H2
InChIKeyUQZWNMZIPIQZDK-UHFFFAOYSA-N
MW447.53 g/mol
LogP4.21
Rot. Bonds8

About [4-(4-fluorophenyl)-4-oxobutyl] 3-(azepan-1-ylsulfonyl)benzoate

[4-(4-fluorophenyl)-4-oxobutyl] 3-(azepan-1-ylsulfonyl)benzoate (PubChem CID 2545152) has the molecular formula C23H26FNO5S and a molecular weight of 447.53 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-4-oxobutyl] 3-(azepan-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-4-oxobutyl] 3-(azepan-1-ylsulfonyl)benzoate
PubChem CID2545152
Molecular FormulaC23H26FNO5S
Molecular Weight447.53 g/mol
Exact Mass447.15
IUPAC Name[4-(4-fluorophenyl)-4-oxobutyl] 3-(azepan-1-ylsulfonyl)benzoate
SMILESO=C(CCCOC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc(F)cc1
InChIInChI=1S/C23H26FNO5S/c24-20-12-10-18(11-13-20)22(26)9-6-16-30-23(27)19-7-5-8-21(17-19)31(28,29)25-14-3-1-2-4-15-25/h5,7-8,10-13,17H,1-4,6,9,14-16H2
InChIKeyUQZWNMZIPIQZDK-UHFFFAOYSA-N
XLogP4.21
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-oxo-4-thiophen-2-ylbutyl) 3-piperidin-1-ylsulfonylbenzoate
CID 7700197
2-phenylethyl 3-piperidin-1-ylsulfonylbenzoate
CID 55334950
[2-(4-ethylphenyl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2510979
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 16521963
propyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 27000036
2-(2-fluorophenyl)sulfanylethyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7699941
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 3997884
2-(4-fluorophenoxy)ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 7699330
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 4038938
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2510945
(2-fluorophenyl) 3-pyrrolidin-1-ylsulfonylbenzoate
CID 8764400
ethyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 27000094

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-4-oxobutyl] 3-(azepan-1-ylsulfonyl)benzoate?
The IUPAC name of [4-(4-fluorophenyl)-4-oxobutyl] 3-(azepan-1-ylsulfonyl)benzoate (CID 2545152) is [4-(4-fluorophenyl)-4-oxobutyl] 3-(azepan-1-ylsulfonyl)benzoate.
What is the SMILES notation for [4-(4-fluorophenyl)-4-oxobutyl] 3-(azepan-1-ylsulfonyl)benzoate?
The canonical SMILES for [4-(4-fluorophenyl)-4-oxobutyl] 3-(azepan-1-ylsulfonyl)benzoate is O=C(CCCOC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc(F)cc1.
What is the InChIKey of [4-(4-fluorophenyl)-4-oxobutyl] 3-(azepan-1-ylsulfonyl)benzoate?
The InChIKey is UQZWNMZIPIQZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO5S/c24-20-12-10-18(11-13-20)22(26)9-6-16-30-23(27)19-7-5-8-21(17-19)31(28,29)25-14-3-1-2-4-15-25/h5,7-8,10-13,17H,1-4,6,9,14-16H2.
What are the key properties of [4-(4-fluorophenyl)-4-oxobutyl] 3-(azepan-1-ylsulfonyl)benzoate?
[4-(4-fluorophenyl)-4-oxobutyl] 3-(azepan-1-ylsulfonyl)benzoate has a molecular weight of 447.53 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-4-oxobutyl] 3-(azepan-1-ylsulfonyl)benzoate is sourced from PubChem (CID 2545152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).