3-chloro-9-fluoro-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide

C16H18ClFN2O2S — CID 165176571

IUPAC3-chloro-9-fluoro-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide
SMILESCC(C)CNS(=O)(=O)c1cc2c(c3cnc(Cl)cc13)C(F)CC2
InChIInChI=1S/C16H18ClFN2O2S/c1-9(2)7-20-23(21,22)14-5-10-3-4-13(18)16(10)12-8-19-15(17)6-11(12)14/h5-6,8-9,13,20H,3-4,7H2,1-2H3
InChIKeyNKHGVGMMTUWADE-UHFFFAOYSA-N
MW356.85 g/mol
LogP3.78
Rot. Bonds4

About 3-chloro-9-fluoro-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide

3-chloro-9-fluoro-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide (PubChem CID 165176571) has the molecular formula C16H18ClFN2O2S and a molecular weight of 356.85 g/mol. Its IUPAC name is 3-chloro-9-fluoro-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide.

Molecular Properties

Compound Name3-chloro-9-fluoro-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide
PubChem CID165176571
Molecular FormulaC16H18ClFN2O2S
Molecular Weight356.85 g/mol
Exact Mass356.08
IUPAC Name3-chloro-9-fluoro-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide
SMILESCC(C)CNS(=O)(=O)c1cc2c(c3cnc(Cl)cc13)C(F)CC2
InChIInChI=1S/C16H18ClFN2O2S/c1-9(2)7-20-23(21,22)14-5-10-3-4-13(18)16(10)12-8-19-15(17)6-11(12)14/h5-6,8-9,13,20H,3-4,7H2,1-2H3
InChIKeyNKHGVGMMTUWADE-UHFFFAOYSA-N
XLogP3.78
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 53.78
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 3-chloro-9-fluoro-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide?
The IUPAC name of 3-chloro-9-fluoro-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide (CID 165176571) is 3-chloro-9-fluoro-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide.
What is the SMILES notation for 3-chloro-9-fluoro-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide?
The canonical SMILES for 3-chloro-9-fluoro-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide is CC(C)CNS(=O)(=O)c1cc2c(c3cnc(Cl)cc13)C(F)CC2.
What is the InChIKey of 3-chloro-9-fluoro-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide?
The InChIKey is NKHGVGMMTUWADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN2O2S/c1-9(2)7-20-23(21,22)14-5-10-3-4-13(18)16(10)12-8-19-15(17)6-11(12)14/h5-6,8-9,13,20H,3-4,7H2,1-2H3.
What are the key properties of 3-chloro-9-fluoro-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide?
3-chloro-9-fluoro-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide has a molecular weight of 356.85 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-9-fluoro-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide is sourced from PubChem (CID 165176571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).