1-chloro-5-methylisoquinoline-4-sulfonamide

C10H9ClN2O2S — CID 86689596

IUPAC1-chloro-5-methylisoquinoline-4-sulfonamide
SMILESCc1cccc2c(Cl)ncc(S(N)(=O)=O)c12
InChIInChI=1S/C10H9ClN2O2S/c1-6-3-2-4-7-9(6)8(16(12,14)15)5-13-10(7)11/h2-5H,1H3,(H2,12,14,15)
InChIKeyQNNMAAGXQWXODV-UHFFFAOYSA-N
MW256.71 g/mol
LogP1.84
Rot. Bonds1

About 1-chloro-5-methylisoquinoline-4-sulfonamide

1-chloro-5-methylisoquinoline-4-sulfonamide (PubChem CID 86689596) has the molecular formula C10H9ClN2O2S and a molecular weight of 256.71 g/mol. Its IUPAC name is 1-chloro-5-methylisoquinoline-4-sulfonamide.

Molecular Properties

Compound Name1-chloro-5-methylisoquinoline-4-sulfonamide
PubChem CID86689596
Molecular FormulaC10H9ClN2O2S
Molecular Weight256.71 g/mol
Exact Mass256.01
IUPAC Name1-chloro-5-methylisoquinoline-4-sulfonamide
SMILESCc1cccc2c(Cl)ncc(S(N)(=O)=O)c12
InChIInChI=1S/C10H9ClN2O2S/c1-6-3-2-4-7-9(6)8(16(12,14)15)5-13-10(7)11/h2-5H,1H3,(H2,12,14,15)
InChIKeyQNNMAAGXQWXODV-UHFFFAOYSA-N
XLogP1.84
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.71
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-chloro-5-methylisoquinoline-4-sulfonamide?
The IUPAC name of 1-chloro-5-methylisoquinoline-4-sulfonamide (CID 86689596) is 1-chloro-5-methylisoquinoline-4-sulfonamide.
What is the SMILES notation for 1-chloro-5-methylisoquinoline-4-sulfonamide?
The canonical SMILES for 1-chloro-5-methylisoquinoline-4-sulfonamide is Cc1cccc2c(Cl)ncc(S(N)(=O)=O)c12.
What is the InChIKey of 1-chloro-5-methylisoquinoline-4-sulfonamide?
The InChIKey is QNNMAAGXQWXODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O2S/c1-6-3-2-4-7-9(6)8(16(12,14)15)5-13-10(7)11/h2-5H,1H3,(H2,12,14,15).
What are the key properties of 1-chloro-5-methylisoquinoline-4-sulfonamide?
1-chloro-5-methylisoquinoline-4-sulfonamide has a molecular weight of 256.71 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-methylisoquinoline-4-sulfonamide is sourced from PubChem (CID 86689596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).