(2S)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide

C18H27ClN3O3S+ — CID 9442782

IUPAC(2S)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
SMILESC[C@@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)[NH+]1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C18H26ClN3O3S/c1-14(18(23)20(2)17-6-11-26(24,25)13-17)21-7-9-22(10-8-21)16-5-3-4-15(19)12-16/h3-5,12,14,17H,6-11,13H2,1-2H3/p+1/t14-,17-/m0/s1
InChIKeyURHHZLNGJVCCNJ-YOEHRIQHSA-O
MW400.95 g/mol
LogP0.08
Rot. Bonds4

About (2S)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide

(2S)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide (PubChem CID 9442782) has the molecular formula C18H27ClN3O3S+ and a molecular weight of 400.95 g/mol. Its IUPAC name is (2S)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
PubChem CID9442782
Molecular FormulaC18H27ClN3O3S+
Molecular Weight400.95 g/mol
Exact Mass400.15
IUPAC Name(2S)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
SMILESC[C@@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)[NH+]1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C18H26ClN3O3S/c1-14(18(23)20(2)17-6-11-26(24,25)13-17)21-7-9-22(10-8-21)16-5-3-4-15(19)12-16/h3-5,12,14,17H,6-11,13H2,1-2H3/p+1/t14-,17-/m0/s1
InChIKeyURHHZLNGJVCCNJ-YOEHRIQHSA-O
XLogP0.08
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.95
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide 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

(2R)-2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 9442785
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methylpropanamide
CID 9430213
4-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpiperazine-1-carboxamide
CID 108989780
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanamide
CID 9431621
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-phenylpiperazin-1-yl)propanamide
CID 9250290
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanamide
CID 9459828
(2R)-2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 9442631
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-oxoacetamide
CID 108526977
(2R)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)propanamide
CID 9442654
(2R)-2-[1-(3-chlorophenyl)-5-phenylimidazol-2-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 25406685
[4-(3-chlorophenyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 17419992
(2S)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-difluorophenyl)propanamide
CID 9442700

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide?
The IUPAC name of (2S)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide (CID 9442782) is (2S)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide?
The canonical SMILES for (2S)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide is C[C@@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)[NH+]1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of (2S)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide?
The InChIKey is URHHZLNGJVCCNJ-YOEHRIQHSA-O. The full InChI is InChI=1S/C18H26ClN3O3S/c1-14(18(23)20(2)17-6-11-26(24,25)13-17)21-7-9-22(10-8-21)16-5-3-4-15(19)12-16/h3-5,12,14,17H,6-11,13H2,1-2H3/p+1/t14-,17-/m0/s1.
What are the key properties of (2S)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide?
(2S)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide has a molecular weight of 400.95 g/mol, XLogP of 0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide is sourced from PubChem (CID 9442782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).