4-methoxy-1-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]piperidine

C23H30N2O3S — CID 53465487

IUPAC4-methoxy-1-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]piperidine
SMILESCOC1CCN(Cc2ccc(-c3ccccc3S(=O)(=O)N3CCCC3)cc2)CC1
InChIInChI=1S/C23H30N2O3S/c1-28-21-12-16-24(17-13-21)18-19-8-10-20(11-9-19)22-6-2-3-7-23(22)29(26,27)25-14-4-5-15-25/h2-3,6-11,21H,4-5,12-18H2,1H3
InChIKeyOHCPUCJXJGWRQQ-UHFFFAOYSA-N
MW414.57 g/mol
LogP3.75
Rot. Bonds6

About 4-methoxy-1-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]piperidine

4-methoxy-1-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]piperidine (PubChem CID 53465487) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is 4-methoxy-1-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]piperidine.

Molecular Properties

Compound Name4-methoxy-1-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]piperidine
PubChem CID53465487
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name4-methoxy-1-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]piperidine
SMILESCOC1CCN(Cc2ccc(-c3ccccc3S(=O)(=O)N3CCCC3)cc2)CC1
InChIInChI=1S/C23H30N2O3S/c1-28-21-12-16-24(17-13-21)18-19-8-10-20(11-9-19)22-6-2-3-7-23(22)29(26,27)25-14-4-5-15-25/h2-3,6-11,21H,4-5,12-18H2,1H3
InChIKeyOHCPUCJXJGWRQQ-UHFFFAOYSA-N
XLogP3.75
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]piperidine?
The IUPAC name of 4-methoxy-1-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]piperidine (CID 53465487) is 4-methoxy-1-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]piperidine.
What is the SMILES notation for 4-methoxy-1-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]piperidine?
The canonical SMILES for 4-methoxy-1-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]piperidine is COC1CCN(Cc2ccc(-c3ccccc3S(=O)(=O)N3CCCC3)cc2)CC1.
What is the InChIKey of 4-methoxy-1-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]piperidine?
The InChIKey is OHCPUCJXJGWRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-28-21-12-16-24(17-13-21)18-19-8-10-20(11-9-19)22-6-2-3-7-23(22)29(26,27)25-14-4-5-15-25/h2-3,6-11,21H,4-5,12-18H2,1H3.
What are the key properties of 4-methoxy-1-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]piperidine?
4-methoxy-1-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]piperidine has a molecular weight of 414.57 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]piperidine is sourced from PubChem (CID 53465487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).