4-(benzenesulfonylmethyl)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]azepane

C28H40N2O3S — CID 142884740

IUPAC4-(benzenesulfonylmethyl)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]azepane
SMILESO=S(=O)(CC1CCCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1)c1ccccc1
InChIInChI=1S/C28H40N2O3S/c31-34(32,28-10-3-1-4-11-28)24-26-9-7-19-30(21-16-26)23-25-12-14-27(15-13-25)33-22-8-20-29-17-5-2-6-18-29/h1,3-4,10-15,26H,2,5-9,16-24H2
InChIKeyHFKNGIDETWMDDE-UHFFFAOYSA-N
MW484.71 g/mol
LogP5.02
Rot. Bonds10

About 4-(benzenesulfonylmethyl)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]azepane

4-(benzenesulfonylmethyl)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]azepane (PubChem CID 142884740) has the molecular formula C28H40N2O3S and a molecular weight of 484.71 g/mol. Its IUPAC name is 4-(benzenesulfonylmethyl)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]azepane.

Molecular Properties

Compound Name4-(benzenesulfonylmethyl)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]azepane
PubChem CID142884740
Molecular FormulaC28H40N2O3S
Molecular Weight484.71 g/mol
Exact Mass484.28
IUPAC Name4-(benzenesulfonylmethyl)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]azepane
SMILESO=S(=O)(CC1CCCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1)c1ccccc1
InChIInChI=1S/C28H40N2O3S/c31-34(32,28-10-3-1-4-11-28)24-26-9-7-19-30(21-16-26)23-25-12-14-27(15-13-25)33-22-8-20-29-17-5-2-6-18-29/h1,3-4,10-15,26H,2,5-9,16-24H2
InChIKeyHFKNGIDETWMDDE-UHFFFAOYSA-N
XLogP5.02
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.71
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonylmethyl)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]azepane?
The IUPAC name of 4-(benzenesulfonylmethyl)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]azepane (CID 142884740) is 4-(benzenesulfonylmethyl)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]azepane.
What is the SMILES notation for 4-(benzenesulfonylmethyl)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]azepane?
The canonical SMILES for 4-(benzenesulfonylmethyl)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]azepane is O=S(=O)(CC1CCCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonylmethyl)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]azepane?
The InChIKey is HFKNGIDETWMDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O3S/c31-34(32,28-10-3-1-4-11-28)24-26-9-7-19-30(21-16-26)23-25-12-14-27(15-13-25)33-22-8-20-29-17-5-2-6-18-29/h1,3-4,10-15,26H,2,5-9,16-24H2.
What are the key properties of 4-(benzenesulfonylmethyl)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]azepane?
4-(benzenesulfonylmethyl)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]azepane has a molecular weight of 484.71 g/mol, XLogP of 5.02, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonylmethyl)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]azepane is sourced from PubChem (CID 142884740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).