azepan-1-yl-[1-(4-methylphenyl)sulfonylcyclopropyl]methanone

C17H23NO3S — CID 3239091

IUPACazepan-1-yl-[1-(4-methylphenyl)sulfonylcyclopropyl]methanone
SMILESCc1ccc(S(=O)(=O)C2(C(=O)N3CCCCCC3)CC2)cc1
InChIInChI=1S/C17H23NO3S/c1-14-6-8-15(9-7-14)22(20,21)17(10-11-17)16(19)18-12-4-2-3-5-13-18/h6-9H,2-5,10-13H2,1H3
InChIKeyXLIUFROJYCVGHJ-UHFFFAOYSA-N
MW321.44 g/mol
LogP2.70
Rot. Bonds3

About azepan-1-yl-[1-(4-methylphenyl)sulfonylcyclopropyl]methanone

azepan-1-yl-[1-(4-methylphenyl)sulfonylcyclopropyl]methanone (PubChem CID 3239091) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is azepan-1-yl-[1-(4-methylphenyl)sulfonylcyclopropyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-(4-methylphenyl)sulfonylcyclopropyl]methanone
PubChem CID3239091
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Nameazepan-1-yl-[1-(4-methylphenyl)sulfonylcyclopropyl]methanone
SMILESCc1ccc(S(=O)(=O)C2(C(=O)N3CCCCCC3)CC2)cc1
InChIInChI=1S/C17H23NO3S/c1-14-6-8-15(9-7-14)22(20,21)17(10-11-17)16(19)18-12-4-2-3-5-13-18/h6-9H,2-5,10-13H2,1H3
InChIKeyXLIUFROJYCVGHJ-UHFFFAOYSA-N
XLogP2.70
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-(4-methylphenyl)sulfonylcyclopropyl]methanone?
The IUPAC name of azepan-1-yl-[1-(4-methylphenyl)sulfonylcyclopropyl]methanone (CID 3239091) is azepan-1-yl-[1-(4-methylphenyl)sulfonylcyclopropyl]methanone.
What is the SMILES notation for azepan-1-yl-[1-(4-methylphenyl)sulfonylcyclopropyl]methanone?
The canonical SMILES for azepan-1-yl-[1-(4-methylphenyl)sulfonylcyclopropyl]methanone is Cc1ccc(S(=O)(=O)C2(C(=O)N3CCCCCC3)CC2)cc1.
What is the InChIKey of azepan-1-yl-[1-(4-methylphenyl)sulfonylcyclopropyl]methanone?
The InChIKey is XLIUFROJYCVGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-14-6-8-15(9-7-14)22(20,21)17(10-11-17)16(19)18-12-4-2-3-5-13-18/h6-9H,2-5,10-13H2,1H3.
What are the key properties of azepan-1-yl-[1-(4-methylphenyl)sulfonylcyclopropyl]methanone?
azepan-1-yl-[1-(4-methylphenyl)sulfonylcyclopropyl]methanone has a molecular weight of 321.44 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-(4-methylphenyl)sulfonylcyclopropyl]methanone is sourced from PubChem (CID 3239091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).