1-(4-methoxyphenyl)sulfonyl-4-(2-phenylmethoxyethoxy)piperidine

C21H27NO5S — CID 91918369

IUPAC1-(4-methoxyphenyl)sulfonyl-4-(2-phenylmethoxyethoxy)piperidine
SMILESCOc1ccc(S(=O)(=O)N2CCC(OCCOCc3ccccc3)CC2)cc1
InChIInChI=1S/C21H27NO5S/c1-25-19-7-9-21(10-8-19)28(23,24)22-13-11-20(12-14-22)27-16-15-26-17-18-5-3-2-4-6-18/h2-10,20H,11-17H2,1H3
InChIKeyVRWIVHDQAUBDGV-UHFFFAOYSA-N
MW405.52 g/mol
LogP3.08
Rot. Bonds9

About 1-(4-methoxyphenyl)sulfonyl-4-(2-phenylmethoxyethoxy)piperidine

1-(4-methoxyphenyl)sulfonyl-4-(2-phenylmethoxyethoxy)piperidine (PubChem CID 91918369) has the molecular formula C21H27NO5S and a molecular weight of 405.52 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)sulfonyl-4-(2-phenylmethoxyethoxy)piperidine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)sulfonyl-4-(2-phenylmethoxyethoxy)piperidine
PubChem CID91918369
Molecular FormulaC21H27NO5S
Molecular Weight405.52 g/mol
Exact Mass405.16
IUPAC Name1-(4-methoxyphenyl)sulfonyl-4-(2-phenylmethoxyethoxy)piperidine
SMILESCOc1ccc(S(=O)(=O)N2CCC(OCCOCc3ccccc3)CC2)cc1
InChIInChI=1S/C21H27NO5S/c1-25-19-7-9-21(10-8-19)28(23,24)22-13-11-20(12-14-22)27-16-15-26-17-18-5-3-2-4-6-18/h2-10,20H,11-17H2,1H3
InChIKeyVRWIVHDQAUBDGV-UHFFFAOYSA-N
XLogP3.08
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.08
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 1-(4-methoxyphenyl)sulfonyl-4-(2-phenylmethoxyethoxy)piperidine?
The IUPAC name of 1-(4-methoxyphenyl)sulfonyl-4-(2-phenylmethoxyethoxy)piperidine (CID 91918369) is 1-(4-methoxyphenyl)sulfonyl-4-(2-phenylmethoxyethoxy)piperidine.
What is the SMILES notation for 1-(4-methoxyphenyl)sulfonyl-4-(2-phenylmethoxyethoxy)piperidine?
The canonical SMILES for 1-(4-methoxyphenyl)sulfonyl-4-(2-phenylmethoxyethoxy)piperidine is COc1ccc(S(=O)(=O)N2CCC(OCCOCc3ccccc3)CC2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)sulfonyl-4-(2-phenylmethoxyethoxy)piperidine?
The InChIKey is VRWIVHDQAUBDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5S/c1-25-19-7-9-21(10-8-19)28(23,24)22-13-11-20(12-14-22)27-16-15-26-17-18-5-3-2-4-6-18/h2-10,20H,11-17H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)sulfonyl-4-(2-phenylmethoxyethoxy)piperidine?
1-(4-methoxyphenyl)sulfonyl-4-(2-phenylmethoxyethoxy)piperidine has a molecular weight of 405.52 g/mol, XLogP of 3.08, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)sulfonyl-4-(2-phenylmethoxyethoxy)piperidine is sourced from PubChem (CID 91918369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).