1-(2-methoxyethylsulfonyl)-2-piperidin-4-ylazepane

C14H28N2O3S — CID 64611469

IUPAC1-(2-methoxyethylsulfonyl)-2-piperidin-4-ylazepane
SMILESCOCCS(=O)(=O)N1CCCCCC1C1CCNCC1
InChIInChI=1S/C14H28N2O3S/c1-19-11-12-20(17,18)16-10-4-2-3-5-14(16)13-6-8-15-9-7-13/h13-15H,2-12H2,1H3
InChIKeyPJNAMISYDZKNCW-UHFFFAOYSA-N
MW304.46 g/mol
LogP1.21
Rot. Bonds5

About 1-(2-methoxyethylsulfonyl)-2-piperidin-4-ylazepane

1-(2-methoxyethylsulfonyl)-2-piperidin-4-ylazepane (PubChem CID 64611469) has the molecular formula C14H28N2O3S and a molecular weight of 304.46 g/mol. Its IUPAC name is 1-(2-methoxyethylsulfonyl)-2-piperidin-4-ylazepane.

Molecular Properties

Compound Name1-(2-methoxyethylsulfonyl)-2-piperidin-4-ylazepane
PubChem CID64611469
Molecular FormulaC14H28N2O3S
Molecular Weight304.46 g/mol
Exact Mass304.18
IUPAC Name1-(2-methoxyethylsulfonyl)-2-piperidin-4-ylazepane
SMILESCOCCS(=O)(=O)N1CCCCCC1C1CCNCC1
InChIInChI=1S/C14H28N2O3S/c1-19-11-12-20(17,18)16-10-4-2-3-5-14(16)13-6-8-15-9-7-13/h13-15H,2-12H2,1H3
InChIKeyPJNAMISYDZKNCW-UHFFFAOYSA-N
XLogP1.21
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethylsulfonyl)-2-piperidin-4-ylazepane?
The IUPAC name of 1-(2-methoxyethylsulfonyl)-2-piperidin-4-ylazepane (CID 64611469) is 1-(2-methoxyethylsulfonyl)-2-piperidin-4-ylazepane.
What is the SMILES notation for 1-(2-methoxyethylsulfonyl)-2-piperidin-4-ylazepane?
The canonical SMILES for 1-(2-methoxyethylsulfonyl)-2-piperidin-4-ylazepane is COCCS(=O)(=O)N1CCCCCC1C1CCNCC1.
What is the InChIKey of 1-(2-methoxyethylsulfonyl)-2-piperidin-4-ylazepane?
The InChIKey is PJNAMISYDZKNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3S/c1-19-11-12-20(17,18)16-10-4-2-3-5-14(16)13-6-8-15-9-7-13/h13-15H,2-12H2,1H3.
What are the key properties of 1-(2-methoxyethylsulfonyl)-2-piperidin-4-ylazepane?
1-(2-methoxyethylsulfonyl)-2-piperidin-4-ylazepane has a molecular weight of 304.46 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethylsulfonyl)-2-piperidin-4-ylazepane is sourced from PubChem (CID 64611469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).