[6-[(2,6-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(2,5-dimethylpyrrolidin-1-yl)methanone;[6-[(2,6-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone

C40H44Cl4N4O6S2 — CID 123160442

IUPAC[6-[(2,6-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(2,5-dimethylpyrrolidin-1-yl)methanone;[6-[(2,6-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone
SMILESCC1CCC(C)N1C(=O)c1cccc(CS(=O)(=O)c2c(Cl)cccc2Cl)n1.CCC1CCC(C)N(C(=O)c2cccc(CS(=O)(=O)c3c(Cl)cccc3Cl)n2)C1
InChIInChI=1S/C21H24Cl2N2O3S.C19H20Cl2N2O3S/c1-3-15-11-10-14(2)25(12-15)21(26)19-9-4-6-16(24-19)13-29(27,28)20-17(22)7-5-8-18(20)23;1-12-9-10-13(2)23(12)19(24)17-8-3-5-14(22-17)11-27(25,26)18-15(20)6-4-7-16(18)21/h4-9,14-15H,3,10-13H2,1-2H3;3-8,12-13H,9-11H2,1-2H3
InChIKeyZERXTDLHOLAZDE-UHFFFAOYSA-N
MW882.76 g/mol
LogP9.39
Rot. Bonds9

About [6-[(2,6-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(2,5-dimethylpyrrolidin-1-yl)methanone;[6-[(2,6-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone

[6-[(2,6-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(2,5-dimethylpyrrolidin-1-yl)methanone;[6-[(2,6-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone (PubChem CID 123160442) has the molecular formula C40H44Cl4N4O6S2 and a molecular weight of 882.76 g/mol. Its IUPAC name is [6-[(2,6-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(2,5-dimethylpyrrolidin-1-yl)methanone;[6-[(2,6-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[6-[(2,6-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(2,5-dimethylpyrrolidin-1-yl)methanone;[6-[(2,6-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone
PubChem CID123160442
Molecular FormulaC40H44Cl4N4O6S2
Molecular Weight882.76 g/mol
Exact Mass880.15
IUPAC Name[6-[(2,6-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(2,5-dimethylpyrrolidin-1-yl)methanone;[6-[(2,6-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone
SMILESCC1CCC(C)N1C(=O)c1cccc(CS(=O)(=O)c2c(Cl)cccc2Cl)n1.CCC1CCC(C)N(C(=O)c2cccc(CS(=O)(=O)c3c(Cl)cccc3Cl)n2)C1
InChIInChI=1S/C21H24Cl2N2O3S.C19H20Cl2N2O3S/c1-3-15-11-10-14(2)25(12-15)21(26)19-9-4-6-16(24-19)13-29(27,28)20-17(22)7-5-8-18(20)23;1-12-9-10-13(2)23(12)19(24)17-8-3-5-14(22-17)11-27(25,26)18-15(20)6-4-7-16(18)21/h4-9,14-15H,3,10-13H2,1-2H3;3-8,12-13H,9-11H2,1-2H3
InChIKeyZERXTDLHOLAZDE-UHFFFAOYSA-N
XLogP9.39
TPSA134.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.76
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [6-[(2,6-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(2,5-dimethylpyrrolidin-1-yl)methanone;[6-[(2,6-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone?
The IUPAC name of [6-[(2,6-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(2,5-dimethylpyrrolidin-1-yl)methanone;[6-[(2,6-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone (CID 123160442) is [6-[(2,6-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(2,5-dimethylpyrrolidin-1-yl)methanone;[6-[(2,6-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [6-[(2,6-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(2,5-dimethylpyrrolidin-1-yl)methanone;[6-[(2,6-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone?
The canonical SMILES for [6-[(2,6-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(2,5-dimethylpyrrolidin-1-yl)methanone;[6-[(2,6-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone is CC1CCC(C)N1C(=O)c1cccc(CS(=O)(=O)c2c(Cl)cccc2Cl)n1.CCC1CCC(C)N(C(=O)c2cccc(CS(=O)(=O)c3c(Cl)cccc3Cl)n2)C1.
What is the InChIKey of [6-[(2,6-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(2,5-dimethylpyrrolidin-1-yl)methanone;[6-[(2,6-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone?
The InChIKey is ZERXTDLHOLAZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O3S.C19H20Cl2N2O3S/c1-3-15-11-10-14(2)25(12-15)21(26)19-9-4-6-16(24-19)13-29(27,28)20-17(22)7-5-8-18(20)23;1-12-9-10-13(2)23(12)19(24)17-8-3-5-14(22-17)11-27(25,26)18-15(20)6-4-7-16(18)21/h4-9,14-15H,3,10-13H2,1-2H3;3-8,12-13H,9-11H2,1-2H3.
What are the key properties of [6-[(2,6-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(2,5-dimethylpyrrolidin-1-yl)methanone;[6-[(2,6-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone?
[6-[(2,6-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(2,5-dimethylpyrrolidin-1-yl)methanone;[6-[(2,6-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone has a molecular weight of 882.76 g/mol, XLogP of 9.39, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2,6-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(2,5-dimethylpyrrolidin-1-yl)methanone;[6-[(2,6-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-(5-ethyl-2-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 123160442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).