3-chloro-N-(2-fluoro-2-methylpropyl)-9-oxo-7,8-dihydrocyclopenta[h]isoquinoline-5-sulfonamide

C16H16ClFN2O3S — CID 156535989

IUPAC3-chloro-N-(2-fluoro-2-methylpropyl)-9-oxo-7,8-dihydrocyclopenta[h]isoquinoline-5-sulfonamide
SMILESCC(C)(F)CNS(=O)(=O)c1cc2c(c3cnc(Cl)cc13)C(=O)CC2
InChIInChI=1S/C16H16ClFN2O3S/c1-16(2,18)8-20-24(22,23)13-5-9-3-4-12(21)15(9)11-7-19-14(17)6-10(11)13/h5-7,20H,3-4,8H2,1-2H3
InChIKeyJSXPJEKBUKZYCV-UHFFFAOYSA-N
MW370.83 g/mol
LogP3.04
Rot. Bonds4

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

3-chloro-N-(2-fluoro-2-methylpropyl)-9-oxo-7,8-dihydrocyclopenta[h]isoquinoline-5-sulfonamide (PubChem CID 156535989) has the molecular formula C16H16ClFN2O3S and a molecular weight of 370.83 g/mol. Its IUPAC name is 3-chloro-N-(2-fluoro-2-methylpropyl)-9-oxo-7,8-dihydrocyclopenta[h]isoquinoline-5-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-(2-fluoro-2-methylpropyl)-9-oxo-7,8-dihydrocyclopenta[h]isoquinoline-5-sulfonamide
PubChem CID156535989
Molecular FormulaC16H16ClFN2O3S
Molecular Weight370.83 g/mol
Exact Mass370.06
IUPAC Name3-chloro-N-(2-fluoro-2-methylpropyl)-9-oxo-7,8-dihydrocyclopenta[h]isoquinoline-5-sulfonamide
SMILESCC(C)(F)CNS(=O)(=O)c1cc2c(c3cnc(Cl)cc13)C(=O)CC2
InChIInChI=1S/C16H16ClFN2O3S/c1-16(2,18)8-20-24(22,23)13-5-9-3-4-12(21)15(9)11-7-19-14(17)6-10(11)13/h5-7,20H,3-4,8H2,1-2H3
InChIKeyJSXPJEKBUKZYCV-UHFFFAOYSA-N
XLogP3.04
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.83
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-N-(2-fluoro-2-methylpropyl)-9-oxo-7,8-dihydrocyclopenta[h]isoquinoline-5-sulfonamide?
The IUPAC name of 3-chloro-N-(2-fluoro-2-methylpropyl)-9-oxo-7,8-dihydrocyclopenta[h]isoquinoline-5-sulfonamide (CID 156535989) is 3-chloro-N-(2-fluoro-2-methylpropyl)-9-oxo-7,8-dihydrocyclopenta[h]isoquinoline-5-sulfonamide.
What is the SMILES notation for 3-chloro-N-(2-fluoro-2-methylpropyl)-9-oxo-7,8-dihydrocyclopenta[h]isoquinoline-5-sulfonamide?
The canonical SMILES for 3-chloro-N-(2-fluoro-2-methylpropyl)-9-oxo-7,8-dihydrocyclopenta[h]isoquinoline-5-sulfonamide is CC(C)(F)CNS(=O)(=O)c1cc2c(c3cnc(Cl)cc13)C(=O)CC2.
What is the InChIKey of 3-chloro-N-(2-fluoro-2-methylpropyl)-9-oxo-7,8-dihydrocyclopenta[h]isoquinoline-5-sulfonamide?
The InChIKey is JSXPJEKBUKZYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2O3S/c1-16(2,18)8-20-24(22,23)13-5-9-3-4-12(21)15(9)11-7-19-14(17)6-10(11)13/h5-7,20H,3-4,8H2,1-2H3.
What are the key properties of 3-chloro-N-(2-fluoro-2-methylpropyl)-9-oxo-7,8-dihydrocyclopenta[h]isoquinoline-5-sulfonamide?
3-chloro-N-(2-fluoro-2-methylpropyl)-9-oxo-7,8-dihydrocyclopenta[h]isoquinoline-5-sulfonamide has a molecular weight of 370.83 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-fluoro-2-methylpropyl)-9-oxo-7,8-dihydrocyclopenta[h]isoquinoline-5-sulfonamide is sourced from PubChem (CID 156535989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).