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

C16H17Br2ClN2O2S — CID 164897431

IUPAC7,9-dibromo-3-chloro-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide
SMILESCC(C)CNS(=O)(=O)c1cc2c(c3cnc(Cl)cc13)C(Br)CC2Br
InChIInChI=1S/C16H17Br2ClN2O2S/c1-8(2)6-21-24(22,23)14-3-10-12(17)5-13(18)16(10)11-7-20-15(19)4-9(11)14/h3-4,7-8,12-13,21H,5-6H2,1-2H3
InChIKeyKMTHFKJQIXXUAY-UHFFFAOYSA-N
MW496.65 g/mol
LogP5.10
Rot. Bonds4

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

7,9-dibromo-3-chloro-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide (PubChem CID 164897431) has the molecular formula C16H17Br2ClN2O2S and a molecular weight of 496.65 g/mol. Its IUPAC name is 7,9-dibromo-3-chloro-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide.

Molecular Properties

Compound Name7,9-dibromo-3-chloro-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide
PubChem CID164897431
Molecular FormulaC16H17Br2ClN2O2S
Molecular Weight496.65 g/mol
Exact Mass493.91
IUPAC Name7,9-dibromo-3-chloro-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide
SMILESCC(C)CNS(=O)(=O)c1cc2c(c3cnc(Cl)cc13)C(Br)CC2Br
InChIInChI=1S/C16H17Br2ClN2O2S/c1-8(2)6-21-24(22,23)14-3-10-12(17)5-13(18)16(10)11-7-20-15(19)4-9(11)14/h3-4,7-8,12-13,21H,5-6H2,1-2H3
InChIKeyKMTHFKJQIXXUAY-UHFFFAOYSA-N
XLogP5.10
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.65
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,9-dibromo-3-chloro-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide?
The IUPAC name of 7,9-dibromo-3-chloro-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide (CID 164897431) is 7,9-dibromo-3-chloro-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide.
What is the SMILES notation for 7,9-dibromo-3-chloro-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide?
The canonical SMILES for 7,9-dibromo-3-chloro-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide is CC(C)CNS(=O)(=O)c1cc2c(c3cnc(Cl)cc13)C(Br)CC2Br.
What is the InChIKey of 7,9-dibromo-3-chloro-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide?
The InChIKey is KMTHFKJQIXXUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Br2ClN2O2S/c1-8(2)6-21-24(22,23)14-3-10-12(17)5-13(18)16(10)11-7-20-15(19)4-9(11)14/h3-4,7-8,12-13,21H,5-6H2,1-2H3.
What are the key properties of 7,9-dibromo-3-chloro-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide?
7,9-dibromo-3-chloro-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide has a molecular weight of 496.65 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dibromo-3-chloro-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide is sourced from PubChem (CID 164897431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).