(3-ethylsulfonylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride

C17H26ClN3O3S — CID 120995192

IUPAC(3-ethylsulfonylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
SMILESCCS(=O)(=O)c1cccc(C(=O)N2CCC(N3CCNCC3)C2)c1.Cl
InChIInChI=1S/C17H25N3O3S.ClH/c1-2-24(22,23)16-5-3-4-14(12-16)17(21)20-9-6-15(13-20)19-10-7-18-8-11-19;/h3-5,12,15,18H,2,6-11,13H2,1H3;1H
InChIKeyLFOTXGXAHYBBED-UHFFFAOYSA-N
MW387.93 g/mol
LogP1.02
Rot. Bonds4

About (3-ethylsulfonylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride

(3-ethylsulfonylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride (PubChem CID 120995192) has the molecular formula C17H26ClN3O3S and a molecular weight of 387.93 g/mol. Its IUPAC name is (3-ethylsulfonylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(3-ethylsulfonylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
PubChem CID120995192
Molecular FormulaC17H26ClN3O3S
Molecular Weight387.93 g/mol
Exact Mass387.14
IUPAC Name(3-ethylsulfonylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
SMILESCCS(=O)(=O)c1cccc(C(=O)N2CCC(N3CCNCC3)C2)c1.Cl
InChIInChI=1S/C17H25N3O3S.ClH/c1-2-24(22,23)16-5-3-4-14(12-16)17(21)20-9-6-15(13-20)19-10-7-18-8-11-19;/h3-5,12,15,18H,2,6-11,13H2,1H3;1H
InChIKeyLFOTXGXAHYBBED-UHFFFAOYSA-N
XLogP1.02
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.93
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
CID 120996857
N-methyl-3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzamide;hydrochloride
CID 120995500
N,N-dimethyl-3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzamide;hydrochloride
CID 120995818
3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-N-propylbenzamide
CID 120996709
N-methyl-N-phenyl-3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzamide;hydrochloride
CID 120996516
[4-(2-methoxyethylsulfonyl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996500
(3-anilinophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997391
(3-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996882
4-ethyl-7-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1H-quinoxaline-2,3-dione;hydrochloride
CID 120997842
(3,4-dipropoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996428
(3-ethoxy-4-methylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120994361
N-butan-2-yl-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 120994656

Frequently Asked Questions

What is the IUPAC name of (3-ethylsulfonylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The IUPAC name of (3-ethylsulfonylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride (CID 120995192) is (3-ethylsulfonylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride.
What is the SMILES notation for (3-ethylsulfonylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The canonical SMILES for (3-ethylsulfonylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride is CCS(=O)(=O)c1cccc(C(=O)N2CCC(N3CCNCC3)C2)c1.Cl.
What is the InChIKey of (3-ethylsulfonylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The InChIKey is LFOTXGXAHYBBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S.ClH/c1-2-24(22,23)16-5-3-4-14(12-16)17(21)20-9-6-15(13-20)19-10-7-18-8-11-19;/h3-5,12,15,18H,2,6-11,13H2,1H3;1H.
What are the key properties of (3-ethylsulfonylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
(3-ethylsulfonylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride has a molecular weight of 387.93 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethylsulfonylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 120995192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).