[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone;[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone

C43H54N4O6S2 — CID 123271002

IUPAC[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone;[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone
SMILESCCC1CCCCN1C(=O)c1cccc(CS(=O)(=O)c2c(C)cccc2C)n1.Cc1cccc(C)c1S(=O)(=O)Cc1cccc(C(=O)N2CCCC(C)C2)n1
InChIInChI=1S/C22H28N2O3S.C21H26N2O3S/c1-4-19-12-5-6-14-24(19)22(25)20-13-8-11-18(23-20)15-28(26,27)21-16(2)9-7-10-17(21)3;1-15-7-6-12-23(13-15)21(24)19-11-5-10-18(22-19)14-27(25,26)20-16(2)8-4-9-17(20)3/h7-11,13,19H,4-6,12,14-15H2,1-3H3;4-5,8-11,15H,6-7,12-14H2,1-3H3
InChIKeyNQRXFWUHAYFKRQ-UHFFFAOYSA-N
MW787.06 g/mol
LogP7.62
Rot. Bonds9

About [6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone;[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone

[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone;[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone (PubChem CID 123271002) has the molecular formula C43H54N4O6S2 and a molecular weight of 787.06 g/mol. Its IUPAC name is [6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone;[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone;[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone
PubChem CID123271002
Molecular FormulaC43H54N4O6S2
Molecular Weight787.06 g/mol
Exact Mass786.35
IUPAC Name[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone;[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone
SMILESCCC1CCCCN1C(=O)c1cccc(CS(=O)(=O)c2c(C)cccc2C)n1.Cc1cccc(C)c1S(=O)(=O)Cc1cccc(C(=O)N2CCCC(C)C2)n1
InChIInChI=1S/C22H28N2O3S.C21H26N2O3S/c1-4-19-12-5-6-14-24(19)22(25)20-13-8-11-18(23-20)15-28(26,27)21-16(2)9-7-10-17(21)3;1-15-7-6-12-23(13-15)21(24)19-11-5-10-18(22-19)14-27(25,26)20-16(2)8-4-9-17(20)3/h7-11,13,19H,4-6,12,14-15H2,1-3H3;4-5,8-11,15H,6-7,12-14H2,1-3H3
InChIKeyNQRXFWUHAYFKRQ-UHFFFAOYSA-N
XLogP7.62
TPSA134.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.06
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone;[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone with MolForge

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Related Compounds

[4-[4-(2,6-Diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 46879507
(2-Phenylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyridin-2-yl]methanone
CID 58211120
(4-Methylpiperidin-1-yl)-[6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyridin-2-yl]methanone
CID 58211161
(5-Ethyl-2-methylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyridin-2-yl]methanone
CID 58211441
(4-Fluoro-4-methylpiperidin-1-yl)-[6-(naphthalen-1-ylsulfonylmethyl)-2-pyridinyl]methanone
CID 58211642
5-[(2,5-difluorophenyl)-[[6-(trifluoromethyl)-3-pyridinyl]sulfinyl]methyl]-N,N,4-trimethylpyridine-2-carboxamide;5-[(2,5-difluorophenyl)-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]methyl]-N,N,4-trimethylpyridine-2-carboxamide
CID 157540350
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone;[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone;(3,5-dimethylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone;(5-ethyl-2-methylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone;(2-phenylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone;(4-propylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone
CID 158053372
(4-Methylpiperidin-1-yl)-[6-[(2-propan-2-ylphenyl)sulfanylmethyl]-2-pyridinyl]methanone
CID 11988907
[6-[(2-Methylphenyl)sulfanylmethyl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 11988908
(4-Methylpiperidin-1-yl)-[6-[(2,4,6-trimethylphenyl)sulfanylmethyl]-2-pyridinyl]methanone
CID 11989163
[6-[(2,4-Dimethylphenyl)sulfanylmethyl]-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone
CID 11990221
[6-[(2,4-Dimethylphenyl)sulfanylmethyl]-2-pyridinyl]-piperidin-1-ylmethanone
CID 11990222

Frequently Asked Questions

What is the IUPAC name of [6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone;[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone?
The IUPAC name of [6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone;[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone (CID 123271002) is [6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone;[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone;[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone?
The canonical SMILES for [6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone;[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone is CCC1CCCCN1C(=O)c1cccc(CS(=O)(=O)c2c(C)cccc2C)n1.Cc1cccc(C)c1S(=O)(=O)Cc1cccc(C(=O)N2CCCC(C)C2)n1.
What is the InChIKey of [6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone;[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone?
The InChIKey is NQRXFWUHAYFKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S.C21H26N2O3S/c1-4-19-12-5-6-14-24(19)22(25)20-13-8-11-18(23-20)15-28(26,27)21-16(2)9-7-10-17(21)3;1-15-7-6-12-23(13-15)21(24)19-11-5-10-18(22-19)14-27(25,26)20-16(2)8-4-9-17(20)3/h7-11,13,19H,4-6,12,14-15H2,1-3H3;4-5,8-11,15H,6-7,12-14H2,1-3H3.
What are the key properties of [6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone;[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone?
[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone;[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone has a molecular weight of 787.06 g/mol, XLogP of 7.62, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone;[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 123271002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).