2-chloro-5-[[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]sulfonylmethyl]pyridine

C21H27ClN2O4S — CID 86879551

IUPAC2-chloro-5-[[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]sulfonylmethyl]pyridine
SMILESCOc1cc(CCC2CCN(S(=O)(=O)Cc3ccc(Cl)nc3)CC2)cc(OC)c1
InChIInChI=1S/C21H27ClN2O4S/c1-27-19-11-17(12-20(13-19)28-2)4-3-16-7-9-24(10-8-16)29(25,26)15-18-5-6-21(22)23-14-18/h5-6,11-14,16H,3-4,7-10,15H2,1-2H3
InChIKeyQTLCZHYGPWAUQU-UHFFFAOYSA-N
MW438.98 g/mol
LogP3.93
Rot. Bonds8

About 2-chloro-5-[[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]sulfonylmethyl]pyridine

2-chloro-5-[[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]sulfonylmethyl]pyridine (PubChem CID 86879551) has the molecular formula C21H27ClN2O4S and a molecular weight of 438.98 g/mol. Its IUPAC name is 2-chloro-5-[[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]sulfonylmethyl]pyridine.

Molecular Properties

Compound Name2-chloro-5-[[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]sulfonylmethyl]pyridine
PubChem CID86879551
Molecular FormulaC21H27ClN2O4S
Molecular Weight438.98 g/mol
Exact Mass438.14
IUPAC Name2-chloro-5-[[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]sulfonylmethyl]pyridine
SMILESCOc1cc(CCC2CCN(S(=O)(=O)Cc3ccc(Cl)nc3)CC2)cc(OC)c1
InChIInChI=1S/C21H27ClN2O4S/c1-27-19-11-17(12-20(13-19)28-2)4-3-16-7-9-24(10-8-16)29(25,26)15-18-5-6-21(22)23-14-18/h5-6,11-14,16H,3-4,7-10,15H2,1-2H3
InChIKeyQTLCZHYGPWAUQU-UHFFFAOYSA-N
XLogP3.93
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.98
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[6-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine
CID 17425757
N-[4-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]sulfonylphenyl]acetamide
CID 24603108
4-[2-(4-methoxyphenyl)ethyl]-1-pyrrolidin-1-ylsulfonylpiperidine
CID 134017737
1-[1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-N-methylmethanamine
CID 119978340
4,5-dichloro-2-[[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]methyl]pyridazin-3-one
CID 18142402
[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-(6-methylsulfanyl-3-pyridinyl)methanone
CID 86885379
3-[[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]methyl]pyridine
CID 86921160
1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-(4-methoxyphenyl)ethyl]piperidine
CID 55476665
4-[2-(4-methoxyphenyl)ethyl]-1-(oxolan-2-ylmethylsulfonyl)piperidine
CID 134813124
[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 47017711
1-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(trifluoromethyl)azetidin-3-ol
CID 138014063
5-[[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]methyl]-1,3-thiazol-2-amine;hydrochloride
CID 120902600

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]sulfonylmethyl]pyridine?
The IUPAC name of 2-chloro-5-[[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]sulfonylmethyl]pyridine (CID 86879551) is 2-chloro-5-[[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]sulfonylmethyl]pyridine.
What is the SMILES notation for 2-chloro-5-[[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]sulfonylmethyl]pyridine?
The canonical SMILES for 2-chloro-5-[[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]sulfonylmethyl]pyridine is COc1cc(CCC2CCN(S(=O)(=O)Cc3ccc(Cl)nc3)CC2)cc(OC)c1.
What is the InChIKey of 2-chloro-5-[[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]sulfonylmethyl]pyridine?
The InChIKey is QTLCZHYGPWAUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O4S/c1-27-19-11-17(12-20(13-19)28-2)4-3-16-7-9-24(10-8-16)29(25,26)15-18-5-6-21(22)23-14-18/h5-6,11-14,16H,3-4,7-10,15H2,1-2H3.
What are the key properties of 2-chloro-5-[[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]sulfonylmethyl]pyridine?
2-chloro-5-[[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]sulfonylmethyl]pyridine has a molecular weight of 438.98 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]sulfonylmethyl]pyridine is sourced from PubChem (CID 86879551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).