3-[3-(3-phenylpropoxy)pyrrolidin-1-yl]sulfonylpyridine

C18H22N2O3S — CID 71860560

IUPAC3-[3-(3-phenylpropoxy)pyrrolidin-1-yl]sulfonylpyridine
SMILESO=S(=O)(c1cccnc1)N1CCC(OCCCc2ccccc2)C1
InChIInChI=1S/C18H22N2O3S/c21-24(22,18-9-4-11-19-14-18)20-12-10-17(15-20)23-13-5-8-16-6-2-1-3-7-16/h1-4,6-7,9,11,14,17H,5,8,10,12-13,15H2
InChIKeyDLNZZQHQFBMNFT-UHFFFAOYSA-N
MW346.45 g/mol
LogP2.49
Rot. Bonds7

About 3-[3-(3-phenylpropoxy)pyrrolidin-1-yl]sulfonylpyridine

3-[3-(3-phenylpropoxy)pyrrolidin-1-yl]sulfonylpyridine (PubChem CID 71860560) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 3-[3-(3-phenylpropoxy)pyrrolidin-1-yl]sulfonylpyridine.

Molecular Properties

Compound Name3-[3-(3-phenylpropoxy)pyrrolidin-1-yl]sulfonylpyridine
PubChem CID71860560
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name3-[3-(3-phenylpropoxy)pyrrolidin-1-yl]sulfonylpyridine
SMILESO=S(=O)(c1cccnc1)N1CCC(OCCCc2ccccc2)C1
InChIInChI=1S/C18H22N2O3S/c21-24(22,18-9-4-11-19-14-18)20-12-10-17(15-20)23-13-5-8-16-6-2-1-3-7-16/h1-4,6-7,9,11,14,17H,5,8,10,12-13,15H2
InChIKeyDLNZZQHQFBMNFT-UHFFFAOYSA-N
XLogP2.49
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-[3-(3-phenylpropoxy)pyrrolidin-1-yl]sulfonylpyridine?
The IUPAC name of 3-[3-(3-phenylpropoxy)pyrrolidin-1-yl]sulfonylpyridine (CID 71860560) is 3-[3-(3-phenylpropoxy)pyrrolidin-1-yl]sulfonylpyridine.
What is the SMILES notation for 3-[3-(3-phenylpropoxy)pyrrolidin-1-yl]sulfonylpyridine?
The canonical SMILES for 3-[3-(3-phenylpropoxy)pyrrolidin-1-yl]sulfonylpyridine is O=S(=O)(c1cccnc1)N1CCC(OCCCc2ccccc2)C1.
What is the InChIKey of 3-[3-(3-phenylpropoxy)pyrrolidin-1-yl]sulfonylpyridine?
The InChIKey is DLNZZQHQFBMNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c21-24(22,18-9-4-11-19-14-18)20-12-10-17(15-20)23-13-5-8-16-6-2-1-3-7-16/h1-4,6-7,9,11,14,17H,5,8,10,12-13,15H2.
What are the key properties of 3-[3-(3-phenylpropoxy)pyrrolidin-1-yl]sulfonylpyridine?
3-[3-(3-phenylpropoxy)pyrrolidin-1-yl]sulfonylpyridine has a molecular weight of 346.45 g/mol, XLogP of 2.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-phenylpropoxy)pyrrolidin-1-yl]sulfonylpyridine is sourced from PubChem (CID 71860560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).