5,7-dichloro-N-[2-(3-methylbutoxy)ethyl]-2,1,3-benzothiadiazol-4-amine

C13H17Cl2N3OS — CID 65474670

IUPAC5,7-dichloro-N-[2-(3-methylbutoxy)ethyl]-2,1,3-benzothiadiazol-4-amine
SMILESCC(C)CCOCCNc1c(Cl)cc(Cl)c2nsnc12
InChIInChI=1S/C13H17Cl2N3OS/c1-8(2)3-5-19-6-4-16-11-9(14)7-10(15)12-13(11)18-20-17-12/h7-8,16H,3-6H2,1-2H3
InChIKeyUQBUSNCOJQEBOK-UHFFFAOYSA-N
MW334.27 g/mol
LogP4.47
Rot. Bonds7

About 5,7-dichloro-N-[2-(3-methylbutoxy)ethyl]-2,1,3-benzothiadiazol-4-amine

5,7-dichloro-N-[2-(3-methylbutoxy)ethyl]-2,1,3-benzothiadiazol-4-amine (PubChem CID 65474670) has the molecular formula C13H17Cl2N3OS and a molecular weight of 334.27 g/mol. Its IUPAC name is 5,7-dichloro-N-[2-(3-methylbutoxy)ethyl]-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound Name5,7-dichloro-N-[2-(3-methylbutoxy)ethyl]-2,1,3-benzothiadiazol-4-amine
PubChem CID65474670
Molecular FormulaC13H17Cl2N3OS
Molecular Weight334.27 g/mol
Exact Mass333.05
IUPAC Name5,7-dichloro-N-[2-(3-methylbutoxy)ethyl]-2,1,3-benzothiadiazol-4-amine
SMILESCC(C)CCOCCNc1c(Cl)cc(Cl)c2nsnc12
InChIInChI=1S/C13H17Cl2N3OS/c1-8(2)3-5-19-6-4-16-11-9(14)7-10(15)12-13(11)18-20-17-12/h7-8,16H,3-6H2,1-2H3
InChIKeyUQBUSNCOJQEBOK-UHFFFAOYSA-N
XLogP4.47
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.27
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-N-[2-(3-methylbutoxy)ethyl]-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of 5,7-dichloro-N-[2-(3-methylbutoxy)ethyl]-2,1,3-benzothiadiazol-4-amine (CID 65474670) is 5,7-dichloro-N-[2-(3-methylbutoxy)ethyl]-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for 5,7-dichloro-N-[2-(3-methylbutoxy)ethyl]-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for 5,7-dichloro-N-[2-(3-methylbutoxy)ethyl]-2,1,3-benzothiadiazol-4-amine is CC(C)CCOCCNc1c(Cl)cc(Cl)c2nsnc12.
What is the InChIKey of 5,7-dichloro-N-[2-(3-methylbutoxy)ethyl]-2,1,3-benzothiadiazol-4-amine?
The InChIKey is UQBUSNCOJQEBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2N3OS/c1-8(2)3-5-19-6-4-16-11-9(14)7-10(15)12-13(11)18-20-17-12/h7-8,16H,3-6H2,1-2H3.
What are the key properties of 5,7-dichloro-N-[2-(3-methylbutoxy)ethyl]-2,1,3-benzothiadiazol-4-amine?
5,7-dichloro-N-[2-(3-methylbutoxy)ethyl]-2,1,3-benzothiadiazol-4-amine has a molecular weight of 334.27 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-N-[2-(3-methylbutoxy)ethyl]-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 65474670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).