[6-[(2-chloro-3-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone;[6-[(2,3-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(4-fluoro-4-methylpiperidin-1-yl)methanone

C39H42Cl3FN4O6S2 — CID 123645058

IUPAC[6-[(2-chloro-3-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone;[6-[(2,3-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(4-fluoro-4-methylpiperidin-1-yl)methanone
SMILESCC1(F)CCN(C(=O)c2cccc(CS(=O)(=O)c3cccc(Cl)c3Cl)n2)CC1.Cc1cccc(S(=O)(=O)Cc2cccc(C(=O)N3CCCCC3C)n2)c1Cl
InChIInChI=1S/C20H23ClN2O3S.C19H19Cl2FN2O3S/c1-14-7-5-11-18(19(14)21)27(25,26)13-16-9-6-10-17(22-16)20(24)23-12-4-3-8-15(23)2;1-19(22)8-10-24(11-9-19)18(25)15-6-2-4-13(23-15)12-28(26,27)16-7-3-5-14(20)17(16)21/h5-7,9-11,15H,3-4,8,12-13H2,1-2H3;2-7H,8-12H2,1H3
InChIKeyCNQIBNPJAHTFFF-UHFFFAOYSA-N
MW852.28 g/mol
LogP8.36
Rot. Bonds8

About [6-[(2-chloro-3-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone;[6-[(2,3-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(4-fluoro-4-methylpiperidin-1-yl)methanone

[6-[(2-chloro-3-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone;[6-[(2,3-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(4-fluoro-4-methylpiperidin-1-yl)methanone (PubChem CID 123645058) has the molecular formula C39H42Cl3FN4O6S2 and a molecular weight of 852.28 g/mol. Its IUPAC name is [6-[(2-chloro-3-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone;[6-[(2,3-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(4-fluoro-4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[6-[(2-chloro-3-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone;[6-[(2,3-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(4-fluoro-4-methylpiperidin-1-yl)methanone
PubChem CID123645058
Molecular FormulaC39H42Cl3FN4O6S2
Molecular Weight852.28 g/mol
Exact Mass850.16
IUPAC Name[6-[(2-chloro-3-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone;[6-[(2,3-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(4-fluoro-4-methylpiperidin-1-yl)methanone
SMILESCC1(F)CCN(C(=O)c2cccc(CS(=O)(=O)c3cccc(Cl)c3Cl)n2)CC1.Cc1cccc(S(=O)(=O)Cc2cccc(C(=O)N3CCCCC3C)n2)c1Cl
InChIInChI=1S/C20H23ClN2O3S.C19H19Cl2FN2O3S/c1-14-7-5-11-18(19(14)21)27(25,26)13-16-9-6-10-17(22-16)20(24)23-12-4-3-8-15(23)2;1-19(22)8-10-24(11-9-19)18(25)15-6-2-4-13(23-15)12-28(26,27)16-7-3-5-14(20)17(16)21/h5-7,9-11,15H,3-4,8,12-13H2,1-2H3;2-7H,8-12H2,1H3
InChIKeyCNQIBNPJAHTFFF-UHFFFAOYSA-N
XLogP8.36
TPSA134.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.28
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[6-[(2,3-Dichlorophenyl)sulfonylmethyl]pyridin-2-yl]-(4,4-difluoropiperidin-1-yl)methanone
CID 58210511
(4-Fluoro-4-methylpiperidin-1-yl)-[6-[(2,4,5-trichlorophenyl)sulfonylmethyl]-2-pyridinyl]methanone
CID 58211470
[6-[(2,3-Dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(4-fluoro-4-methylpiperidin-1-yl)methanone
CID 58211526
6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-N,N-diethylpyridine-2-carboxamide;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(2,5-dimethylpyrrolidin-1-yl)methanone;[6-[(2-chloro-3-methylphenyl)sulfanylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone;N-[1-[6-[(2,3-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]ethenyl]-2,2,2-trifluoroethanamine;[6-[(2,3-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-[(3R)-3-ethyl-3,5,5-trimethylazepan-1-yl]methanone
CID 157173627
Azocan-1-yl-[6-[(2,4-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]methanone;[6-[(2,4-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone;[6-[(2,4-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone;[6-[(2,4-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone;(2-propylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone
CID 158032931
Azocan-1-yl-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone;[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-propylpiperidin-1-yl)methanone;(2,6-dimethylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone;(3,3-dimethylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone;(2-ethylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone;(2-methylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone
CID 158823625
[6-[(5-Tert-butyl-2-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;[6-[(2-chloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;[6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;[6-[(3-chloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;[6-[(3-chloro-5-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone;2-[1-(4-methylpiperidin-1-yl)ethenyl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyridine
CID 159169699
[6-[(2,5-Dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-phenylpiperidin-1-yl)methanone
CID 58210661
[6-[(2,3-Dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 58210705
[6-[(2,5-Dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-piperidin-1-ylmethanone
CID 58210717
[6-[(2,5-Dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone
CID 58210786
(5-Ethyl-2-methylpiperidin-1-yl)-[6-[(2,4,5-trichlorophenyl)sulfonylmethyl]-2-pyridinyl]methanone
CID 58210817

Frequently Asked Questions

What is the IUPAC name of [6-[(2-chloro-3-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone;[6-[(2,3-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(4-fluoro-4-methylpiperidin-1-yl)methanone?
The IUPAC name of [6-[(2-chloro-3-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone;[6-[(2,3-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(4-fluoro-4-methylpiperidin-1-yl)methanone (CID 123645058) is [6-[(2-chloro-3-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone;[6-[(2,3-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(4-fluoro-4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [6-[(2-chloro-3-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone;[6-[(2,3-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(4-fluoro-4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [6-[(2-chloro-3-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone;[6-[(2,3-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(4-fluoro-4-methylpiperidin-1-yl)methanone is CC1(F)CCN(C(=O)c2cccc(CS(=O)(=O)c3cccc(Cl)c3Cl)n2)CC1.Cc1cccc(S(=O)(=O)Cc2cccc(C(=O)N3CCCCC3C)n2)c1Cl.
What is the InChIKey of [6-[(2-chloro-3-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone;[6-[(2,3-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(4-fluoro-4-methylpiperidin-1-yl)methanone?
The InChIKey is CNQIBNPJAHTFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O3S.C19H19Cl2FN2O3S/c1-14-7-5-11-18(19(14)21)27(25,26)13-16-9-6-10-17(22-16)20(24)23-12-4-3-8-15(23)2;1-19(22)8-10-24(11-9-19)18(25)15-6-2-4-13(23-15)12-28(26,27)16-7-3-5-14(20)17(16)21/h5-7,9-11,15H,3-4,8,12-13H2,1-2H3;2-7H,8-12H2,1H3.
What are the key properties of [6-[(2-chloro-3-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone;[6-[(2,3-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(4-fluoro-4-methylpiperidin-1-yl)methanone?
[6-[(2-chloro-3-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone;[6-[(2,3-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(4-fluoro-4-methylpiperidin-1-yl)methanone has a molecular weight of 852.28 g/mol, XLogP of 8.36, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2-chloro-3-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-methylpiperidin-1-yl)methanone;[6-[(2,3-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(4-fluoro-4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 123645058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).