1-methylsulfonyl-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium

C18H23N2O3S+ — CID 4741653

IUPAC1-methylsulfonyl-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium
SMILESCS(=O)(=O)N1CC[NH+](Cc2cccc(Oc3ccccc3)c2)CC1
InChIInChI=1S/C18H22N2O3S/c1-24(21,22)20-12-10-19(11-13-20)15-16-6-5-9-18(14-16)23-17-7-3-2-4-8-17/h2-9,14H,10-13,15H2,1H3/p+1
InChIKeyQKBWLMPYBZOROX-UHFFFAOYSA-O
MW347.46 g/mol
LogP1.14
Rot. Bonds5

About 1-methylsulfonyl-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium

1-methylsulfonyl-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium (PubChem CID 4741653) has the molecular formula C18H23N2O3S+ and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-methylsulfonyl-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium.

Molecular Properties

Compound Name1-methylsulfonyl-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium
PubChem CID4741653
Molecular FormulaC18H23N2O3S+
Molecular Weight347.46 g/mol
Exact Mass347.14
IUPAC Name1-methylsulfonyl-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium
SMILESCS(=O)(=O)N1CC[NH+](Cc2cccc(Oc3ccccc3)c2)CC1
InChIInChI=1S/C18H22N2O3S/c1-24(21,22)20-12-10-19(11-13-20)15-16-6-5-9-18(14-16)23-17-7-3-2-4-8-17/h2-9,14H,10-13,15H2,1H3/p+1
InChIKeyQKBWLMPYBZOROX-UHFFFAOYSA-O
XLogP1.14
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethylsulfonyl-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium
CID 7334172
1-ethyl-4-[(3-phenoxyphenyl)methyl]piperazine-1,4-diium
CID 7439200
1-[(3-phenoxyphenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium
CID 7344717
1-methylsulfonyl-4-(pyridin-3-ylmethyl)piperazin-4-ium
CID 4522638
1-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfonylpiperazin-1-ium
CID 4752534
1-(2-fluorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
CID 8749202
(4-nitrophenyl)-[4-[(3-phenoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7028462
2-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide;hydrochloride
CID 56969021
1-(2,3-dichlorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
CID 8758193
(3R)-3-methyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium
CID 7445628
(2S)-1-(4-methylsulfonylpiperazin-1-ium-1-yl)-3-phenoxypropan-2-ol
CID 7361072
1-[(3-phenoxyphenyl)methyl]-N-propan-2-ylpiperidin-1-ium-4-carboxamide
CID 7233673

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium?
The IUPAC name of 1-methylsulfonyl-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium (CID 4741653) is 1-methylsulfonyl-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium.
What is the SMILES notation for 1-methylsulfonyl-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium?
The canonical SMILES for 1-methylsulfonyl-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium is CS(=O)(=O)N1CC[NH+](Cc2cccc(Oc3ccccc3)c2)CC1.
What is the InChIKey of 1-methylsulfonyl-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium?
The InChIKey is QKBWLMPYBZOROX-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H22N2O3S/c1-24(21,22)20-12-10-19(11-13-20)15-16-6-5-9-18(14-16)23-17-7-3-2-4-8-17/h2-9,14H,10-13,15H2,1H3/p+1.
What are the key properties of 1-methylsulfonyl-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium?
1-methylsulfonyl-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium has a molecular weight of 347.46 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium is sourced from PubChem (CID 4741653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).