ethyl 2-[2-chloro-4-[4-(6-chloro-2-pyridinyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate

C22H25Cl2N3O4S — CID 166720722

IUPACethyl 2-[2-chloro-4-[4-(6-chloro-2-pyridinyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate
SMILESCCOC(=O)CS(=O)c1ccc(C(=O)N2CCN(c3cccc(Cl)n3)C(C)C2C)cc1Cl
InChIInChI=1S/C22H25Cl2N3O4S/c1-4-31-21(28)13-32(30)18-9-8-16(12-17(18)23)22(29)27-11-10-26(14(2)15(27)3)20-7-5-6-19(24)25-20/h5-9,12,14-15H,4,10-11,13H2,1-3H3
InChIKeyWPKGFVCMLMHAIO-UHFFFAOYSA-N
MW498.43 g/mol
LogP3.80
Rot. Bonds6

About ethyl 2-[2-chloro-4-[4-(6-chloro-2-pyridinyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate

ethyl 2-[2-chloro-4-[4-(6-chloro-2-pyridinyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate (PubChem CID 166720722) has the molecular formula C22H25Cl2N3O4S and a molecular weight of 498.43 g/mol. Its IUPAC name is ethyl 2-[2-chloro-4-[4-(6-chloro-2-pyridinyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate.

Molecular Properties

Compound Nameethyl 2-[2-chloro-4-[4-(6-chloro-2-pyridinyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate
PubChem CID166720722
Molecular FormulaC22H25Cl2N3O4S
Molecular Weight498.43 g/mol
Exact Mass497.09
IUPAC Nameethyl 2-[2-chloro-4-[4-(6-chloro-2-pyridinyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate
SMILESCCOC(=O)CS(=O)c1ccc(C(=O)N2CCN(c3cccc(Cl)n3)C(C)C2C)cc1Cl
InChIInChI=1S/C22H25Cl2N3O4S/c1-4-31-21(28)13-32(30)18-9-8-16(12-17(18)23)22(29)27-11-10-26(14(2)15(27)3)20-7-5-6-19(24)25-20/h5-9,12,14-15H,4,10-11,13H2,1-3H3
InChIKeyWPKGFVCMLMHAIO-UHFFFAOYSA-N
XLogP3.80
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.43
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-4-[4-(6-chloro-2-pyridinyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate?
The IUPAC name of ethyl 2-[2-chloro-4-[4-(6-chloro-2-pyridinyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate (CID 166720722) is ethyl 2-[2-chloro-4-[4-(6-chloro-2-pyridinyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate.
What is the SMILES notation for ethyl 2-[2-chloro-4-[4-(6-chloro-2-pyridinyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate?
The canonical SMILES for ethyl 2-[2-chloro-4-[4-(6-chloro-2-pyridinyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate is CCOC(=O)CS(=O)c1ccc(C(=O)N2CCN(c3cccc(Cl)n3)C(C)C2C)cc1Cl.
What is the InChIKey of ethyl 2-[2-chloro-4-[4-(6-chloro-2-pyridinyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate?
The InChIKey is WPKGFVCMLMHAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N3O4S/c1-4-31-21(28)13-32(30)18-9-8-16(12-17(18)23)22(29)27-11-10-26(14(2)15(27)3)20-7-5-6-19(24)25-20/h5-9,12,14-15H,4,10-11,13H2,1-3H3.
What are the key properties of ethyl 2-[2-chloro-4-[4-(6-chloro-2-pyridinyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate?
ethyl 2-[2-chloro-4-[4-(6-chloro-2-pyridinyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate has a molecular weight of 498.43 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-chloro-4-[4-(6-chloro-2-pyridinyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate is sourced from PubChem (CID 166720722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).