bis(4-[3-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-2-yl]phenyl]-3-ethylpyridine);hydrochloride

C50H55Cl3N4O4S2 — CID 162260675

IUPACbis(4-[3-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-2-yl]phenyl]-3-ethylpyridine);hydrochloride
SMILESCCc1cnccc1-c1cccc(C2CCCCN2S(=O)(=O)c2cccc(Cl)c2C)c1.CCc1cnccc1-c1cccc(C2CCCCN2S(=O)(=O)c2cccc(Cl)c2C)c1.Cl
InChIInChI=1S/2C25H27ClN2O2S.ClH/c2*1-3-19-17-27-14-13-22(19)20-8-6-9-21(16-20)24-11-4-5-15-28(24)31(29,30)25-12-7-10-23(26)18(25)2;/h2*6-10,12-14,16-17,24H,3-5,11,15H2,1-2H3;1H
InChIKeyAFLVZNLFYMVIEY-UHFFFAOYSA-N
MW946.51 g/mol
LogP12.80
Rot. Bonds10

About bis(4-[3-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-2-yl]phenyl]-3-ethylpyridine);hydrochloride

bis(4-[3-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-2-yl]phenyl]-3-ethylpyridine);hydrochloride (PubChem CID 162260675) has the molecular formula C50H55Cl3N4O4S2 and a molecular weight of 946.51 g/mol. Its IUPAC name is bis(4-[3-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-2-yl]phenyl]-3-ethylpyridine);hydrochloride.

Molecular Properties

Compound Namebis(4-[3-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-2-yl]phenyl]-3-ethylpyridine);hydrochloride
PubChem CID162260675
Molecular FormulaC50H55Cl3N4O4S2
Molecular Weight946.51 g/mol
Exact Mass944.27
IUPAC Namebis(4-[3-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-2-yl]phenyl]-3-ethylpyridine);hydrochloride
SMILESCCc1cnccc1-c1cccc(C2CCCCN2S(=O)(=O)c2cccc(Cl)c2C)c1.CCc1cnccc1-c1cccc(C2CCCCN2S(=O)(=O)c2cccc(Cl)c2C)c1.Cl
InChIInChI=1S/2C25H27ClN2O2S.ClH/c2*1-3-19-17-27-14-13-22(19)20-8-6-9-21(16-20)24-11-4-5-15-28(24)31(29,30)25-12-7-10-23(26)18(25)2;/h2*6-10,12-14,16-17,24H,3-5,11,15H2,1-2H3;1H
InChIKeyAFLVZNLFYMVIEY-UHFFFAOYSA-N
XLogP12.80
TPSA100.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.51
LogP ≤ 512.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(3-chloro-2-methylphenyl)sulfonyl-3-[3-(3-ethyl-4-pyridinyl)phenyl]piperazin-1-yl]sulfonylacetic acid
CID 145433952
5-[4-(3-chloro-2-methylphenyl)sulfonyl-3-[3-(3-ethyl-4-pyridinyl)phenyl]piperazin-1-yl]-5-oxopentanoic acid
CID 145433726
3-methyl-4-[3-[1-(2-methylphenyl)sulfonylpiperidin-2-yl]phenyl]pyridine
CID 157370024
3-[1-(2,3-dichlorophenyl)sulfonylpyrrolidin-2-yl]pyridine
CID 24525742
3-methoxy-4-[3-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]phenyl]pyridine
CID 145433868
1-(3-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 43361313
3-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-2-yl]pyridine
CID 2805684
5-[(2S)-1-(3-chloro-2-methylphenyl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 93071714
2-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-2-yl]acetic acid
CID 61009148
3-chloro-4-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]oxypyridine
CID 119100620
3-[1-(3-chloro-2-methylphenyl)sulfonylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine
CID 46452501
5-[(2R)-1-(3-chloro-2-methylphenyl)sulfonylpyrrolidin-2-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 95116721

Frequently Asked Questions

What is the IUPAC name of bis(4-[3-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-2-yl]phenyl]-3-ethylpyridine);hydrochloride?
The IUPAC name of bis(4-[3-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-2-yl]phenyl]-3-ethylpyridine);hydrochloride (CID 162260675) is bis(4-[3-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-2-yl]phenyl]-3-ethylpyridine);hydrochloride.
What is the SMILES notation for bis(4-[3-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-2-yl]phenyl]-3-ethylpyridine);hydrochloride?
The canonical SMILES for bis(4-[3-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-2-yl]phenyl]-3-ethylpyridine);hydrochloride is CCc1cnccc1-c1cccc(C2CCCCN2S(=O)(=O)c2cccc(Cl)c2C)c1.CCc1cnccc1-c1cccc(C2CCCCN2S(=O)(=O)c2cccc(Cl)c2C)c1.Cl.
What is the InChIKey of bis(4-[3-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-2-yl]phenyl]-3-ethylpyridine);hydrochloride?
The InChIKey is AFLVZNLFYMVIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H27ClN2O2S.ClH/c2*1-3-19-17-27-14-13-22(19)20-8-6-9-21(16-20)24-11-4-5-15-28(24)31(29,30)25-12-7-10-23(26)18(25)2;/h2*6-10,12-14,16-17,24H,3-5,11,15H2,1-2H3;1H.
What are the key properties of bis(4-[3-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-2-yl]phenyl]-3-ethylpyridine);hydrochloride?
bis(4-[3-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-2-yl]phenyl]-3-ethylpyridine);hydrochloride has a molecular weight of 946.51 g/mol, XLogP of 12.80, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[3-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-2-yl]phenyl]-3-ethylpyridine);hydrochloride is sourced from PubChem (CID 162260675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).