(3,4-dichlorophenyl)-[4-[[(6-methylsulfinyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone

C20H23Cl2N3O2S — CID 11797364

IUPAC(3,4-dichlorophenyl)-[4-[[(6-methylsulfinyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
SMILESCS(=O)c1cccc(CNCC2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1
InChIInChI=1S/C20H23Cl2N3O2S/c1-28(27)19-4-2-3-16(24-19)13-23-12-14-7-9-25(10-8-14)20(26)15-5-6-17(21)18(22)11-15/h2-6,11,14,23H,7-10,12-13H2,1H3
InChIKeyDNCAKXFLZHRVPT-UHFFFAOYSA-N
MW440.40 g/mol
LogP3.77
Rot. Bonds6

About (3,4-dichlorophenyl)-[4-[[(6-methylsulfinyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone

(3,4-dichlorophenyl)-[4-[[(6-methylsulfinyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone (PubChem CID 11797364) has the molecular formula C20H23Cl2N3O2S and a molecular weight of 440.40 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-[4-[[(6-methylsulfinyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-[4-[[(6-methylsulfinyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
PubChem CID11797364
Molecular FormulaC20H23Cl2N3O2S
Molecular Weight440.40 g/mol
Exact Mass439.09
IUPAC Name(3,4-dichlorophenyl)-[4-[[(6-methylsulfinyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
SMILESCS(=O)c1cccc(CNCC2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1
InChIInChI=1S/C20H23Cl2N3O2S/c1-28(27)19-4-2-3-16(24-19)13-23-12-14-7-9-25(10-8-14)20(26)15-5-6-17(21)18(22)11-15/h2-6,11,14,23H,7-10,12-13H2,1H3
InChIKeyDNCAKXFLZHRVPT-UHFFFAOYSA-N
XLogP3.77
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.40
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-[4-[[(6-methylsulfinyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone?
The IUPAC name of (3,4-dichlorophenyl)-[4-[[(6-methylsulfinyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone (CID 11797364) is (3,4-dichlorophenyl)-[4-[[(6-methylsulfinyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3,4-dichlorophenyl)-[4-[[(6-methylsulfinyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (3,4-dichlorophenyl)-[4-[[(6-methylsulfinyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone is CS(=O)c1cccc(CNCC2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1.
What is the InChIKey of (3,4-dichlorophenyl)-[4-[[(6-methylsulfinyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone?
The InChIKey is DNCAKXFLZHRVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N3O2S/c1-28(27)19-4-2-3-16(24-19)13-23-12-14-7-9-25(10-8-14)20(26)15-5-6-17(21)18(22)11-15/h2-6,11,14,23H,7-10,12-13H2,1H3.
What are the key properties of (3,4-dichlorophenyl)-[4-[[(6-methylsulfinyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone?
(3,4-dichlorophenyl)-[4-[[(6-methylsulfinyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone has a molecular weight of 440.40 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-[4-[[(6-methylsulfinyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 11797364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).