4-(benzenesulfonyl)-1-methyl-1-[2-(3-methylphenoxy)ethyl]piperidin-1-ium

C21H28NO3S+ — CID 21333770

IUPAC4-(benzenesulfonyl)-1-methyl-1-[2-(3-methylphenoxy)ethyl]piperidin-1-ium
SMILESCc1cccc(OCC[N+]2(C)CCC(S(=O)(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C21H28NO3S/c1-18-7-6-8-19(17-18)25-16-15-22(2)13-11-21(12-14-22)26(23,24)20-9-4-3-5-10-20/h3-10,17,21H,11-16H2,1-2H3/q+1
InChIKeyUTURHBBQQZMEGP-UHFFFAOYSA-N
MW374.53 g/mol
LogP3.46
Rot. Bonds6

About 4-(benzenesulfonyl)-1-methyl-1-[2-(3-methylphenoxy)ethyl]piperidin-1-ium

4-(benzenesulfonyl)-1-methyl-1-[2-(3-methylphenoxy)ethyl]piperidin-1-ium (PubChem CID 21333770) has the molecular formula C21H28NO3S+ and a molecular weight of 374.53 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-1-methyl-1-[2-(3-methylphenoxy)ethyl]piperidin-1-ium.

Molecular Properties

Compound Name4-(benzenesulfonyl)-1-methyl-1-[2-(3-methylphenoxy)ethyl]piperidin-1-ium
PubChem CID21333770
Molecular FormulaC21H28NO3S+
Molecular Weight374.53 g/mol
Exact Mass374.18
IUPAC Name4-(benzenesulfonyl)-1-methyl-1-[2-(3-methylphenoxy)ethyl]piperidin-1-ium
SMILESCc1cccc(OCC[N+]2(C)CCC(S(=O)(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C21H28NO3S/c1-18-7-6-8-19(17-18)25-16-15-22(2)13-11-21(12-14-22)26(23,24)20-9-4-3-5-10-20/h3-10,17,21H,11-16H2,1-2H3/q+1
InChIKeyUTURHBBQQZMEGP-UHFFFAOYSA-N
XLogP3.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-1-methyl-1-[2-(3-methylphenoxy)ethyl]piperidin-1-ium?
The IUPAC name of 4-(benzenesulfonyl)-1-methyl-1-[2-(3-methylphenoxy)ethyl]piperidin-1-ium (CID 21333770) is 4-(benzenesulfonyl)-1-methyl-1-[2-(3-methylphenoxy)ethyl]piperidin-1-ium.
What is the SMILES notation for 4-(benzenesulfonyl)-1-methyl-1-[2-(3-methylphenoxy)ethyl]piperidin-1-ium?
The canonical SMILES for 4-(benzenesulfonyl)-1-methyl-1-[2-(3-methylphenoxy)ethyl]piperidin-1-ium is Cc1cccc(OCC[N+]2(C)CCC(S(=O)(=O)c3ccccc3)CC2)c1.
What is the InChIKey of 4-(benzenesulfonyl)-1-methyl-1-[2-(3-methylphenoxy)ethyl]piperidin-1-ium?
The InChIKey is UTURHBBQQZMEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28NO3S/c1-18-7-6-8-19(17-18)25-16-15-22(2)13-11-21(12-14-22)26(23,24)20-9-4-3-5-10-20/h3-10,17,21H,11-16H2,1-2H3/q+1.
What are the key properties of 4-(benzenesulfonyl)-1-methyl-1-[2-(3-methylphenoxy)ethyl]piperidin-1-ium?
4-(benzenesulfonyl)-1-methyl-1-[2-(3-methylphenoxy)ethyl]piperidin-1-ium has a molecular weight of 374.53 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-1-methyl-1-[2-(3-methylphenoxy)ethyl]piperidin-1-ium is sourced from PubChem (CID 21333770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).