(3S)-3-[4-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]piperazine-1,4-diium-1-yl]thiolane 1,1-dioxide

C20H28ClN3O2S+2 — CID 9055732

IUPAC(3S)-3-[4-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]piperazine-1,4-diium-1-yl]thiolane 1,1-dioxide
SMILESCc1ccc2cc(C[NH+]3CC[NH+]([C@H]4CCS(=O)(=O)C4)CC3)c(Cl)nc2c1C
InChIInChI=1S/C20H26ClN3O2S/c1-14-3-4-16-11-17(20(21)22-19(16)15(14)2)12-23-6-8-24(9-7-23)18-5-10-27(25,26)13-18/h3-4,11,18H,5-10,12-13H2,1-2H3/p+2/t18-/m0/s1
InChIKeyLNYFSTVRXQGKSX-SFHVURJKSA-P
MW409.98 g/mol
LogP-0.02
Rot. Bonds3

About (3S)-3-[4-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]piperazine-1,4-diium-1-yl]thiolane 1,1-dioxide

(3S)-3-[4-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]piperazine-1,4-diium-1-yl]thiolane 1,1-dioxide (PubChem CID 9055732) has the molecular formula C20H28ClN3O2S+2 and a molecular weight of 409.98 g/mol. Its IUPAC name is (3S)-3-[4-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]piperazine-1,4-diium-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-[4-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]piperazine-1,4-diium-1-yl]thiolane 1,1-dioxide
PubChem CID9055732
Molecular FormulaC20H28ClN3O2S+2
Molecular Weight409.98 g/mol
Exact Mass409.16
IUPAC Name(3S)-3-[4-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]piperazine-1,4-diium-1-yl]thiolane 1,1-dioxide
SMILESCc1ccc2cc(C[NH+]3CC[NH+]([C@H]4CCS(=O)(=O)C4)CC3)c(Cl)nc2c1C
InChIInChI=1S/C20H26ClN3O2S/c1-14-3-4-16-11-17(20(21)22-19(16)15(14)2)12-23-6-8-24(9-7-23)18-5-10-27(25,26)13-18/h3-4,11,18H,5-10,12-13H2,1-2H3/p+2/t18-/m0/s1
InChIKeyLNYFSTVRXQGKSX-SFHVURJKSA-P
XLogP-0.02
TPSA55.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.98
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]piperazine-1,4-diium-1-yl]thiolane 1,1-dioxide?
The IUPAC name of (3S)-3-[4-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]piperazine-1,4-diium-1-yl]thiolane 1,1-dioxide (CID 9055732) is (3S)-3-[4-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]piperazine-1,4-diium-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for (3S)-3-[4-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]piperazine-1,4-diium-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for (3S)-3-[4-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]piperazine-1,4-diium-1-yl]thiolane 1,1-dioxide is Cc1ccc2cc(C[NH+]3CC[NH+]([C@H]4CCS(=O)(=O)C4)CC3)c(Cl)nc2c1C.
What is the InChIKey of (3S)-3-[4-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]piperazine-1,4-diium-1-yl]thiolane 1,1-dioxide?
The InChIKey is LNYFSTVRXQGKSX-SFHVURJKSA-P. The full InChI is InChI=1S/C20H26ClN3O2S/c1-14-3-4-16-11-17(20(21)22-19(16)15(14)2)12-23-6-8-24(9-7-23)18-5-10-27(25,26)13-18/h3-4,11,18H,5-10,12-13H2,1-2H3/p+2/t18-/m0/s1.
What are the key properties of (3S)-3-[4-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]piperazine-1,4-diium-1-yl]thiolane 1,1-dioxide?
(3S)-3-[4-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]piperazine-1,4-diium-1-yl]thiolane 1,1-dioxide has a molecular weight of 409.98 g/mol, XLogP of -0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]piperazine-1,4-diium-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 9055732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).