1-(3-chloropropyl)-3-(6-methoxy-3-pyridinyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide

C15H16ClN3O3S — CID 69084531

IUPAC1-(3-chloropropyl)-3-(6-methoxy-3-pyridinyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide
SMILESCOc1ccc(N2c3ccccc3N(CCCCl)S2(=O)=O)cn1
InChIInChI=1S/C15H16ClN3O3S/c1-22-15-8-7-12(11-17-15)19-14-6-3-2-5-13(14)18(10-4-9-16)23(19,20)21/h2-3,5-8,11H,4,9-10H2,1H3
InChIKeyKXVHVMVBUIABRS-UHFFFAOYSA-N
MW353.83 g/mol
LogP2.92
Rot. Bonds5

About 1-(3-chloropropyl)-3-(6-methoxy-3-pyridinyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide

1-(3-chloropropyl)-3-(6-methoxy-3-pyridinyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide (PubChem CID 69084531) has the molecular formula C15H16ClN3O3S and a molecular weight of 353.83 g/mol. Its IUPAC name is 1-(3-chloropropyl)-3-(6-methoxy-3-pyridinyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide.

Molecular Properties

Compound Name1-(3-chloropropyl)-3-(6-methoxy-3-pyridinyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide
PubChem CID69084531
Molecular FormulaC15H16ClN3O3S
Molecular Weight353.83 g/mol
Exact Mass353.06
IUPAC Name1-(3-chloropropyl)-3-(6-methoxy-3-pyridinyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide
SMILESCOc1ccc(N2c3ccccc3N(CCCCl)S2(=O)=O)cn1
InChIInChI=1S/C15H16ClN3O3S/c1-22-15-8-7-12(11-17-15)19-14-6-3-2-5-13(14)18(10-4-9-16)23(19,20)21/h2-3,5-8,11H,4,9-10H2,1H3
InChIKeyKXVHVMVBUIABRS-UHFFFAOYSA-N
XLogP2.92
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropyl)-3-(6-methoxy-3-pyridinyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The IUPAC name of 1-(3-chloropropyl)-3-(6-methoxy-3-pyridinyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide (CID 69084531) is 1-(3-chloropropyl)-3-(6-methoxy-3-pyridinyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide.
What is the SMILES notation for 1-(3-chloropropyl)-3-(6-methoxy-3-pyridinyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The canonical SMILES for 1-(3-chloropropyl)-3-(6-methoxy-3-pyridinyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide is COc1ccc(N2c3ccccc3N(CCCCl)S2(=O)=O)cn1.
What is the InChIKey of 1-(3-chloropropyl)-3-(6-methoxy-3-pyridinyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The InChIKey is KXVHVMVBUIABRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O3S/c1-22-15-8-7-12(11-17-15)19-14-6-3-2-5-13(14)18(10-4-9-16)23(19,20)21/h2-3,5-8,11H,4,9-10H2,1H3.
What are the key properties of 1-(3-chloropropyl)-3-(6-methoxy-3-pyridinyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide?
1-(3-chloropropyl)-3-(6-methoxy-3-pyridinyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide has a molecular weight of 353.83 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropyl)-3-(6-methoxy-3-pyridinyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide is sourced from PubChem (CID 69084531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).