azepan-1-yl-[1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]methanone

C21H32N2O4S — CID 2992681

IUPACazepan-1-yl-[1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCCCC3)CC2)cc1C
InChIInChI=1S/C21H32N2O4S/c1-3-27-20-9-8-19(16-17(20)2)28(25,26)23-14-10-18(11-15-23)21(24)22-12-6-4-5-7-13-22/h8-9,16,18H,3-7,10-15H2,1-2H3
InChIKeyNEPDLIMHRUBLPI-UHFFFAOYSA-N
MW408.56 g/mol
LogP3.20
Rot. Bonds5

About azepan-1-yl-[1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]methanone

azepan-1-yl-[1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]methanone (PubChem CID 2992681) has the molecular formula C21H32N2O4S and a molecular weight of 408.56 g/mol. Its IUPAC name is azepan-1-yl-[1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]methanone
PubChem CID2992681
Molecular FormulaC21H32N2O4S
Molecular Weight408.56 g/mol
Exact Mass408.21
IUPAC Nameazepan-1-yl-[1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCCCC3)CC2)cc1C
InChIInChI=1S/C21H32N2O4S/c1-3-27-20-9-8-19(16-17(20)2)28(25,26)23-14-10-18(11-15-23)21(24)22-12-6-4-5-7-13-22/h8-9,16,18H,3-7,10-15H2,1-2H3
InChIKeyNEPDLIMHRUBLPI-UHFFFAOYSA-N
XLogP3.20
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.56
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]methanone (CID 2992681) is azepan-1-yl-[1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]methanone is CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCCCC3)CC2)cc1C.
What is the InChIKey of azepan-1-yl-[1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]methanone?
The InChIKey is NEPDLIMHRUBLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4S/c1-3-27-20-9-8-19(16-17(20)2)28(25,26)23-14-10-18(11-15-23)21(24)22-12-6-4-5-7-13-22/h8-9,16,18H,3-7,10-15H2,1-2H3.
What are the key properties of azepan-1-yl-[1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]methanone?
azepan-1-yl-[1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]methanone has a molecular weight of 408.56 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]methanone is sourced from PubChem (CID 2992681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).