[1-(azepan-1-yl)-1,3-dioxo-3-phenylpropan-2-yl] methanesulfonate

C16H21NO5S — CID 101120466

IUPAC[1-(azepan-1-yl)-1,3-dioxo-3-phenylpropan-2-yl] methanesulfonate
SMILESCS(=O)(=O)OC(C(=O)c1ccccc1)C(=O)N1CCCCCC1
InChIInChI=1S/C16H21NO5S/c1-23(20,21)22-15(14(18)13-9-5-4-6-10-13)16(19)17-11-7-2-3-8-12-17/h4-6,9-10,15H,2-3,7-8,11-12H2,1H3
InChIKeyBTFFCMBFXBTGHX-UHFFFAOYSA-N
MW339.41 g/mol
LogP1.62
Rot. Bonds5

About [1-(azepan-1-yl)-1,3-dioxo-3-phenylpropan-2-yl] methanesulfonate

[1-(azepan-1-yl)-1,3-dioxo-3-phenylpropan-2-yl] methanesulfonate (PubChem CID 101120466) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is [1-(azepan-1-yl)-1,3-dioxo-3-phenylpropan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[1-(azepan-1-yl)-1,3-dioxo-3-phenylpropan-2-yl] methanesulfonate
PubChem CID101120466
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Name[1-(azepan-1-yl)-1,3-dioxo-3-phenylpropan-2-yl] methanesulfonate
SMILESCS(=O)(=O)OC(C(=O)c1ccccc1)C(=O)N1CCCCCC1
InChIInChI=1S/C16H21NO5S/c1-23(20,21)22-15(14(18)13-9-5-4-6-10-13)16(19)17-11-7-2-3-8-12-17/h4-6,9-10,15H,2-3,7-8,11-12H2,1H3
InChIKeyBTFFCMBFXBTGHX-UHFFFAOYSA-N
XLogP1.62
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-2-phenyl-1-piperidin-1-ylethanone
CID 60775756
[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] acetate
CID 901702
N-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]benzenesulfonamide
CID 51089554
1-phenyl-2-(2,2,6,6-tetramethylpiperidin-1-yl)oxybutane-1,3-dione
CID 12997351
phenyl(piperidin-1-yl)methanone;sulfuryl dichloride
CID 174601511
(E)-1-(azepan-1-yl)-3-phenylbut-2-en-1-one
CID 110297075
N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]methanesulfonamide
CID 110347396
N-methyl-N-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)methanesulfonamide
CID 133161882
(2S)-2-hydroxy-2-phenyl-1-piperidin-1-ylethanone
CID 11257941
(2R)-2-hydroxy-2-phenyl-1-piperidin-1-ylethanone
CID 25233871
2-(4-methylsulfonylphenoxy)-2-phenyl-1-pyrrolidin-1-ylethanone
CID 51210306
(2R)-2-(2-phenoxyanilino)-1-piperidin-1-ylpropan-1-one
CID 2462402

Frequently Asked Questions

What is the IUPAC name of [1-(azepan-1-yl)-1,3-dioxo-3-phenylpropan-2-yl] methanesulfonate?
The IUPAC name of [1-(azepan-1-yl)-1,3-dioxo-3-phenylpropan-2-yl] methanesulfonate (CID 101120466) is [1-(azepan-1-yl)-1,3-dioxo-3-phenylpropan-2-yl] methanesulfonate.
What is the SMILES notation for [1-(azepan-1-yl)-1,3-dioxo-3-phenylpropan-2-yl] methanesulfonate?
The canonical SMILES for [1-(azepan-1-yl)-1,3-dioxo-3-phenylpropan-2-yl] methanesulfonate is CS(=O)(=O)OC(C(=O)c1ccccc1)C(=O)N1CCCCCC1.
What is the InChIKey of [1-(azepan-1-yl)-1,3-dioxo-3-phenylpropan-2-yl] methanesulfonate?
The InChIKey is BTFFCMBFXBTGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-23(20,21)22-15(14(18)13-9-5-4-6-10-13)16(19)17-11-7-2-3-8-12-17/h4-6,9-10,15H,2-3,7-8,11-12H2,1H3.
What are the key properties of [1-(azepan-1-yl)-1,3-dioxo-3-phenylpropan-2-yl] methanesulfonate?
[1-(azepan-1-yl)-1,3-dioxo-3-phenylpropan-2-yl] methanesulfonate has a molecular weight of 339.41 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(azepan-1-yl)-1,3-dioxo-3-phenylpropan-2-yl] methanesulfonate is sourced from PubChem (CID 101120466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).