2-chloroquinolin-6-amine;2-chloroquinoline-6-sulfonyl chloride

C18H12Cl3N3O2S — CID 162106711

IUPAC2-chloroquinolin-6-amine;2-chloroquinoline-6-sulfonyl chloride
SMILESNc1ccc2nc(Cl)ccc2c1.O=S(=O)(Cl)c1ccc2nc(Cl)ccc2c1
InChIInChI=1S/C9H5Cl2NO2S.C9H7ClN2/c10-9-4-1-6-5-7(15(11,13)14)2-3-8(6)12-9;10-9-4-1-6-5-7(11)2-3-8(6)12-9/h1-5H;1-5H,11H2
InChIKeyZFPJUVHHMBFSJV-UHFFFAOYSA-N
MW440.74 g/mol
LogP5.29
Rot. Bonds1

About 2-chloroquinolin-6-amine;2-chloroquinoline-6-sulfonyl chloride

2-chloroquinolin-6-amine;2-chloroquinoline-6-sulfonyl chloride (PubChem CID 162106711) has the molecular formula C18H12Cl3N3O2S and a molecular weight of 440.74 g/mol. Its IUPAC name is 2-chloroquinolin-6-amine;2-chloroquinoline-6-sulfonyl chloride.

Molecular Properties

Compound Name2-chloroquinolin-6-amine;2-chloroquinoline-6-sulfonyl chloride
PubChem CID162106711
Molecular FormulaC18H12Cl3N3O2S
Molecular Weight440.74 g/mol
Exact Mass438.97
IUPAC Name2-chloroquinolin-6-amine;2-chloroquinoline-6-sulfonyl chloride
SMILESNc1ccc2nc(Cl)ccc2c1.O=S(=O)(Cl)c1ccc2nc(Cl)ccc2c1
InChIInChI=1S/C9H5Cl2NO2S.C9H7ClN2/c10-9-4-1-6-5-7(15(11,13)14)2-3-8(6)12-9;10-9-4-1-6-5-7(11)2-3-8(6)12-9/h1-5H;1-5H,11H2
InChIKeyZFPJUVHHMBFSJV-UHFFFAOYSA-N
XLogP5.29
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.74
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloroquinolin-6-amine;2-chloroquinoline-6-sulfonyl chloride?
The IUPAC name of 2-chloroquinolin-6-amine;2-chloroquinoline-6-sulfonyl chloride (CID 162106711) is 2-chloroquinolin-6-amine;2-chloroquinoline-6-sulfonyl chloride.
What is the SMILES notation for 2-chloroquinolin-6-amine;2-chloroquinoline-6-sulfonyl chloride?
The canonical SMILES for 2-chloroquinolin-6-amine;2-chloroquinoline-6-sulfonyl chloride is Nc1ccc2nc(Cl)ccc2c1.O=S(=O)(Cl)c1ccc2nc(Cl)ccc2c1.
What is the InChIKey of 2-chloroquinolin-6-amine;2-chloroquinoline-6-sulfonyl chloride?
The InChIKey is ZFPJUVHHMBFSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2NO2S.C9H7ClN2/c10-9-4-1-6-5-7(15(11,13)14)2-3-8(6)12-9;10-9-4-1-6-5-7(11)2-3-8(6)12-9/h1-5H;1-5H,11H2.
What are the key properties of 2-chloroquinolin-6-amine;2-chloroquinoline-6-sulfonyl chloride?
2-chloroquinolin-6-amine;2-chloroquinoline-6-sulfonyl chloride has a molecular weight of 440.74 g/mol, XLogP of 5.29, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroquinolin-6-amine;2-chloroquinoline-6-sulfonyl chloride is sourced from PubChem (CID 162106711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).