4-[3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]phenyl]sulfonylmorpholine

C22H27N2O3S+ — CID 8555018

IUPAC4-[3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]phenyl]sulfonylmorpholine
SMILESO=S(=O)(c1cccc(C[NH+]2CC=C(c3ccccc3)CC2)c1)N1CCOCC1
InChIInChI=1S/C22H26N2O3S/c25-28(26,24-13-15-27-16-14-24)22-8-4-5-19(17-22)18-23-11-9-21(10-12-23)20-6-2-1-3-7-20/h1-9,17H,10-16,18H2/p+1
InChIKeyQISJZANFCQIWAO-UHFFFAOYSA-O
MW399.54 g/mol
LogP1.58
Rot. Bonds5

About 4-[3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]phenyl]sulfonylmorpholine

4-[3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]phenyl]sulfonylmorpholine (PubChem CID 8555018) has the molecular formula C22H27N2O3S+ and a molecular weight of 399.54 g/mol. Its IUPAC name is 4-[3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]phenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]phenyl]sulfonylmorpholine
PubChem CID8555018
Molecular FormulaC22H27N2O3S+
Molecular Weight399.54 g/mol
Exact Mass399.17
IUPAC Name4-[3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]phenyl]sulfonylmorpholine
SMILESO=S(=O)(c1cccc(C[NH+]2CC=C(c3ccccc3)CC2)c1)N1CCOCC1
InChIInChI=1S/C22H26N2O3S/c25-28(26,24-13-15-27-16-14-24)22-8-4-5-19(17-22)18-23-11-9-21(10-12-23)20-6-2-1-3-7-20/h1-9,17H,10-16,18H2/p+1
InChIKeyQISJZANFCQIWAO-UHFFFAOYSA-O
XLogP1.58
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]phenyl]sulfonylmorpholine?
The IUPAC name of 4-[3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]phenyl]sulfonylmorpholine (CID 8555018) is 4-[3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]phenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]phenyl]sulfonylmorpholine?
The canonical SMILES for 4-[3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]phenyl]sulfonylmorpholine is O=S(=O)(c1cccc(C[NH+]2CC=C(c3ccccc3)CC2)c1)N1CCOCC1.
What is the InChIKey of 4-[3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]phenyl]sulfonylmorpholine?
The InChIKey is QISJZANFCQIWAO-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26N2O3S/c25-28(26,24-13-15-27-16-14-24)22-8-4-5-19(17-22)18-23-11-9-21(10-12-23)20-6-2-1-3-7-20/h1-9,17H,10-16,18H2/p+1.
What are the key properties of 4-[3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]phenyl]sulfonylmorpholine?
4-[3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]phenyl]sulfonylmorpholine has a molecular weight of 399.54 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]phenyl]sulfonylmorpholine is sourced from PubChem (CID 8555018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).