3-chloro-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]benzonitrile

C15H18ClN3O2S — CID 124890626

IUPAC3-chloro-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]benzonitrile
SMILESN#Cc1cccc(Cl)c1N1CCN([C@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C15H18ClN3O2S/c16-14-3-1-2-12(10-17)15(14)19-7-5-18(6-8-19)13-4-9-22(20,21)11-13/h1-3,13H,4-9,11H2/t13-/m0/s1
InChIKeyXNBXCWYVKMFDJS-ZDUSSCGKSA-N
MW339.85 g/mol
LogP1.52
Rot. Bonds2

About 3-chloro-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]benzonitrile

3-chloro-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]benzonitrile (PubChem CID 124890626) has the molecular formula C15H18ClN3O2S and a molecular weight of 339.85 g/mol. Its IUPAC name is 3-chloro-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]benzonitrile
PubChem CID124890626
Molecular FormulaC15H18ClN3O2S
Molecular Weight339.85 g/mol
Exact Mass339.08
IUPAC Name3-chloro-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]benzonitrile
SMILESN#Cc1cccc(Cl)c1N1CCN([C@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C15H18ClN3O2S/c16-14-3-1-2-12(10-17)15(14)19-7-5-18(6-8-19)13-4-9-22(20,21)11-13/h1-3,13H,4-9,11H2/t13-/m0/s1
InChIKeyXNBXCWYVKMFDJS-ZDUSSCGKSA-N
XLogP1.52
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.85
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-chloro-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]benzonitrile 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

2-[2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]phenyl]benzonitrile
CID 26009658
(2,3-dichlorophenyl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
CID 134033948
3-chloro-2-[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]benzonitrile
CID 133319615
2-(2,6-dichlorophenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 84855092
5-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]pyridine-2-carbonitrile
CID 127616544
2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]aniline
CID 61058786
4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]benzoic acid
CID 52983630
1-(2-chloro-6-cyanophenyl)piperidine-3-carboxylic acid
CID 120964825
(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide
CID 7304650
2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
CID 97236573
(3S)-3-[4-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]thiolane 1,1-dioxide
CID 97339101
3-chloro-2-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]benzonitrile
CID 133436824

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]benzonitrile?
The IUPAC name of 3-chloro-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]benzonitrile (CID 124890626) is 3-chloro-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-chloro-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-chloro-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]benzonitrile is N#Cc1cccc(Cl)c1N1CCN([C@H]2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 3-chloro-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]benzonitrile?
The InChIKey is XNBXCWYVKMFDJS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H18ClN3O2S/c16-14-3-1-2-12(10-17)15(14)19-7-5-18(6-8-19)13-4-9-22(20,21)11-13/h1-3,13H,4-9,11H2/t13-/m0/s1.
What are the key properties of 3-chloro-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]benzonitrile?
3-chloro-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]benzonitrile has a molecular weight of 339.85 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 124890626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).