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

C19H25N2O3S+ — CID 7334172

IUPAC1-ethylsulfonyl-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium
SMILESCCS(=O)(=O)N1CC[NH+](Cc2cccc(Oc3ccccc3)c2)CC1
InChIInChI=1S/C19H24N2O3S/c1-2-25(22,23)21-13-11-20(12-14-21)16-17-7-6-10-19(15-17)24-18-8-4-3-5-9-18/h3-10,15H,2,11-14,16H2,1H3/p+1
InChIKeyDARNIYWTOPIPCN-UHFFFAOYSA-O
MW361.49 g/mol
LogP1.53
Rot. Bonds6

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

1-ethylsulfonyl-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium (PubChem CID 7334172) has the molecular formula C19H25N2O3S+ and a molecular weight of 361.49 g/mol. Its IUPAC name is 1-ethylsulfonyl-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium.

Molecular Properties

Compound Name1-ethylsulfonyl-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium
PubChem CID7334172
Molecular FormulaC19H25N2O3S+
Molecular Weight361.49 g/mol
Exact Mass361.16
IUPAC Name1-ethylsulfonyl-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium
SMILESCCS(=O)(=O)N1CC[NH+](Cc2cccc(Oc3ccccc3)c2)CC1
InChIInChI=1S/C19H24N2O3S/c1-2-25(22,23)21-13-11-20(12-14-21)16-17-7-6-10-19(15-17)24-18-8-4-3-5-9-18/h3-10,15H,2,11-14,16H2,1H3/p+1
InChIKeyDARNIYWTOPIPCN-UHFFFAOYSA-O
XLogP1.53
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-ethylsulfonyl-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methylsulfonyl-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium
CID 4741653
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-[(3,4-dimethoxyphenyl)methyl]-4-ethylsulfonylpiperazin-1-ium
CID 4741964
1-(2-fluorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
CID 8749202
N-benzyl-N-ethyl-1-[(3-phenoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7324338
(4-nitrophenyl)-[4-[(3-phenoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7028462
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
1-[(3-phenoxyphenyl)methyl]-N-propan-2-ylpiperidin-1-ium-4-carboxamide
CID 7233673
1-[(3-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7336674
1-[4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone
CID 9337838

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium?
The IUPAC name of 1-ethylsulfonyl-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium (CID 7334172) is 1-ethylsulfonyl-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium.
What is the SMILES notation for 1-ethylsulfonyl-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium?
The canonical SMILES for 1-ethylsulfonyl-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium is CCS(=O)(=O)N1CC[NH+](Cc2cccc(Oc3ccccc3)c2)CC1.
What is the InChIKey of 1-ethylsulfonyl-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium?
The InChIKey is DARNIYWTOPIPCN-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H24N2O3S/c1-2-25(22,23)21-13-11-20(12-14-21)16-17-7-6-10-19(15-17)24-18-8-4-3-5-9-18/h3-10,15H,2,11-14,16H2,1H3/p+1.
What are the key properties of 1-ethylsulfonyl-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium?
1-ethylsulfonyl-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium has a molecular weight of 361.49 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium is sourced from PubChem (CID 7334172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).