4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1-(3-methoxypropyl)-2,6-dimethylpiperazine

C15H23Cl2N3O3S — CID 110616523

IUPAC4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1-(3-methoxypropyl)-2,6-dimethylpiperazine
SMILESCOCCCN1C(C)CN(S(=O)(=O)c2cnc(Cl)c(Cl)c2)CC1C
InChIInChI=1S/C15H23Cl2N3O3S/c1-11-9-19(10-12(2)20(11)5-4-6-23-3)24(21,22)13-7-14(16)15(17)18-8-13/h7-8,11-12H,4-6,9-10H2,1-3H3
InChIKeyHOKISFHHVBEZRY-UHFFFAOYSA-N
MW396.34 g/mol
LogP2.51
Rot. Bonds6

About 4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1-(3-methoxypropyl)-2,6-dimethylpiperazine

4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1-(3-methoxypropyl)-2,6-dimethylpiperazine (PubChem CID 110616523) has the molecular formula C15H23Cl2N3O3S and a molecular weight of 396.34 g/mol. Its IUPAC name is 4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1-(3-methoxypropyl)-2,6-dimethylpiperazine.

Molecular Properties

Compound Name4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1-(3-methoxypropyl)-2,6-dimethylpiperazine
PubChem CID110616523
Molecular FormulaC15H23Cl2N3O3S
Molecular Weight396.34 g/mol
Exact Mass395.08
IUPAC Name4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1-(3-methoxypropyl)-2,6-dimethylpiperazine
SMILESCOCCCN1C(C)CN(S(=O)(=O)c2cnc(Cl)c(Cl)c2)CC1C
InChIInChI=1S/C15H23Cl2N3O3S/c1-11-9-19(10-12(2)20(11)5-4-6-23-3)24(21,22)13-7-14(16)15(17)18-8-13/h7-8,11-12H,4-6,9-10H2,1-3H3
InChIKeyHOKISFHHVBEZRY-UHFFFAOYSA-N
XLogP2.51
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.34
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1-(3-methoxypropyl)-2,6-dimethylpiperazine?
The IUPAC name of 4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1-(3-methoxypropyl)-2,6-dimethylpiperazine (CID 110616523) is 4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1-(3-methoxypropyl)-2,6-dimethylpiperazine.
What is the SMILES notation for 4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1-(3-methoxypropyl)-2,6-dimethylpiperazine?
The canonical SMILES for 4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1-(3-methoxypropyl)-2,6-dimethylpiperazine is COCCCN1C(C)CN(S(=O)(=O)c2cnc(Cl)c(Cl)c2)CC1C.
What is the InChIKey of 4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1-(3-methoxypropyl)-2,6-dimethylpiperazine?
The InChIKey is HOKISFHHVBEZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23Cl2N3O3S/c1-11-9-19(10-12(2)20(11)5-4-6-23-3)24(21,22)13-7-14(16)15(17)18-8-13/h7-8,11-12H,4-6,9-10H2,1-3H3.
What are the key properties of 4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1-(3-methoxypropyl)-2,6-dimethylpiperazine?
4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1-(3-methoxypropyl)-2,6-dimethylpiperazine has a molecular weight of 396.34 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1-(3-methoxypropyl)-2,6-dimethylpiperazine is sourced from PubChem (CID 110616523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).