[4-(2-methoxyethylsulfonyl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride

C18H28ClN3O4S — CID 120996500

IUPAC[4-(2-methoxyethylsulfonyl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
SMILESCOCCS(=O)(=O)c1ccc(C(=O)N2CCC(N3CCNCC3)C2)cc1.Cl
InChIInChI=1S/C18H27N3O4S.ClH/c1-25-12-13-26(23,24)17-4-2-15(3-5-17)18(22)21-9-6-16(14-21)20-10-7-19-8-11-20;/h2-5,16,19H,6-14H2,1H3;1H
InChIKeyZVHMAPZAFZRNAQ-UHFFFAOYSA-N
MW417.96 g/mol
LogP0.65
Rot. Bonds6

About [4-(2-methoxyethylsulfonyl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride

[4-(2-methoxyethylsulfonyl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride (PubChem CID 120996500) has the molecular formula C18H28ClN3O4S and a molecular weight of 417.96 g/mol. Its IUPAC name is [4-(2-methoxyethylsulfonyl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-(2-methoxyethylsulfonyl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
PubChem CID120996500
Molecular FormulaC18H28ClN3O4S
Molecular Weight417.96 g/mol
Exact Mass417.15
IUPAC Name[4-(2-methoxyethylsulfonyl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
SMILESCOCCS(=O)(=O)c1ccc(C(=O)N2CCC(N3CCNCC3)C2)cc1.Cl
InChIInChI=1S/C18H27N3O4S.ClH/c1-25-12-13-26(23,24)17-4-2-15(3-5-17)18(22)21-9-6-16(14-21)20-10-7-19-8-11-20;/h2-5,16,19H,6-14H2,1H3;1H
InChIKeyZVHMAPZAFZRNAQ-UHFFFAOYSA-N
XLogP0.65
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.96
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-(2-methoxyethylsulfonyl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride 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

(3-piperazin-1-ylpyrrolidin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone;hydrochloride
CID 120995898
(3-ethylsulfonylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995192
N-butan-2-yl-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 120994656
4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-N-propan-2-ylbenzamide;hydrochloride
CID 120995696
N-[4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenyl]acetamide;hydrochloride
CID 120997852
N-tert-butyl-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 120997534
N-cyclopropyl-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 120996105
[4-(aminomethyl)piperidin-1-yl]-[4-(2-methoxyethylsulfonyl)phenyl]methanone
CID 119423276
[4-fluoro-3-(2-methoxyethoxymethyl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996957
(3,4-dipropoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996428
(3-piperazin-1-ylpyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 120995892
2,2-dimethyl-N-[[4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenyl]methyl]propanamide;hydrochloride
CID 120997636

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxyethylsulfonyl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The IUPAC name of [4-(2-methoxyethylsulfonyl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride (CID 120996500) is [4-(2-methoxyethylsulfonyl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride.
What is the SMILES notation for [4-(2-methoxyethylsulfonyl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The canonical SMILES for [4-(2-methoxyethylsulfonyl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride is COCCS(=O)(=O)c1ccc(C(=O)N2CCC(N3CCNCC3)C2)cc1.Cl.
What is the InChIKey of [4-(2-methoxyethylsulfonyl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The InChIKey is ZVHMAPZAFZRNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4S.ClH/c1-25-12-13-26(23,24)17-4-2-15(3-5-17)18(22)21-9-6-16(14-21)20-10-7-19-8-11-20;/h2-5,16,19H,6-14H2,1H3;1H.
What are the key properties of [4-(2-methoxyethylsulfonyl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
[4-(2-methoxyethylsulfonyl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride has a molecular weight of 417.96 g/mol, XLogP of 0.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxyethylsulfonyl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 120996500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).