[(3S)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 4-(methylsulfonylmethyl)benzoate

C22H22FNO6S — CID 39903568

IUPAC[(3S)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 4-(methylsulfonylmethyl)benzoate
SMILESCS(=O)(=O)Cc1ccc(C(=O)O[C@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C22H22FNO6S/c1-31(28,29)14-15-5-7-17(8-6-15)22(27)30-19-4-2-3-13-24(21(19)26)20(25)16-9-11-18(23)12-10-16/h5-12,19H,2-4,13-14H2,1H3/t19-/m0/s1
InChIKeyUAJFOTYVKDVKAC-IBGZPJMESA-N
MW447.48 g/mol
LogP2.75
Rot. Bonds5

About [(3S)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 4-(methylsulfonylmethyl)benzoate

[(3S)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 4-(methylsulfonylmethyl)benzoate (PubChem CID 39903568) has the molecular formula C22H22FNO6S and a molecular weight of 447.48 g/mol. Its IUPAC name is [(3S)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 4-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name[(3S)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 4-(methylsulfonylmethyl)benzoate
PubChem CID39903568
Molecular FormulaC22H22FNO6S
Molecular Weight447.48 g/mol
Exact Mass447.12
IUPAC Name[(3S)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 4-(methylsulfonylmethyl)benzoate
SMILESCS(=O)(=O)Cc1ccc(C(=O)O[C@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C22H22FNO6S/c1-31(28,29)14-15-5-7-17(8-6-15)22(27)30-19-4-2-3-13-24(21(19)26)20(25)16-9-11-18(23)12-10-16/h5-12,19H,2-4,13-14H2,1H3/t19-/m0/s1
InChIKeyUAJFOTYVKDVKAC-IBGZPJMESA-N
XLogP2.75
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 4-(methylsulfonylmethyl)benzoate?
The IUPAC name of [(3S)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 4-(methylsulfonylmethyl)benzoate (CID 39903568) is [(3S)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 4-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for [(3S)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 4-(methylsulfonylmethyl)benzoate?
The canonical SMILES for [(3S)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 4-(methylsulfonylmethyl)benzoate is CS(=O)(=O)Cc1ccc(C(=O)O[C@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of [(3S)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 4-(methylsulfonylmethyl)benzoate?
The InChIKey is UAJFOTYVKDVKAC-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22FNO6S/c1-31(28,29)14-15-5-7-17(8-6-15)22(27)30-19-4-2-3-13-24(21(19)26)20(25)16-9-11-18(23)12-10-16/h5-12,19H,2-4,13-14H2,1H3/t19-/m0/s1.
What are the key properties of [(3S)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 4-(methylsulfonylmethyl)benzoate?
[(3S)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 4-(methylsulfonylmethyl)benzoate has a molecular weight of 447.48 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 4-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 39903568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).