2-[(3-chloro-4-fluorophenyl)methyl]-N-[3-(dimethylamino)propyl]-6,7-dihydroxy-1-oxo-3H-isoindole-4-sulfonamide

C20H23ClFN3O5S — CID 71239269

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]-N-[3-(dimethylamino)propyl]-6,7-dihydroxy-1-oxo-3H-isoindole-4-sulfonamide
SMILESCN(C)CCCNS(=O)(=O)c1cc(O)c(O)c2c1CN(Cc1ccc(F)c(Cl)c1)C2=O
InChIInChI=1S/C20H23ClFN3O5S/c1-24(2)7-3-6-23-31(29,30)17-9-16(26)19(27)18-13(17)11-25(20(18)28)10-12-4-5-15(22)14(21)8-12/h4-5,8-9,23,26-27H,3,6-7,10-11H2,1-2H3
InChIKeySKWVDAVXFOGTRS-UHFFFAOYSA-N
MW471.94 g/mol
LogP2.28
Rot. Bonds8

About 2-[(3-chloro-4-fluorophenyl)methyl]-N-[3-(dimethylamino)propyl]-6,7-dihydroxy-1-oxo-3H-isoindole-4-sulfonamide

2-[(3-chloro-4-fluorophenyl)methyl]-N-[3-(dimethylamino)propyl]-6,7-dihydroxy-1-oxo-3H-isoindole-4-sulfonamide (PubChem CID 71239269) has the molecular formula C20H23ClFN3O5S and a molecular weight of 471.94 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-N-[3-(dimethylamino)propyl]-6,7-dihydroxy-1-oxo-3H-isoindole-4-sulfonamide.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-N-[3-(dimethylamino)propyl]-6,7-dihydroxy-1-oxo-3H-isoindole-4-sulfonamide
PubChem CID71239269
Molecular FormulaC20H23ClFN3O5S
Molecular Weight471.94 g/mol
Exact Mass471.10
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-N-[3-(dimethylamino)propyl]-6,7-dihydroxy-1-oxo-3H-isoindole-4-sulfonamide
SMILESCN(C)CCCNS(=O)(=O)c1cc(O)c(O)c2c1CN(Cc1ccc(F)c(Cl)c1)C2=O
InChIInChI=1S/C20H23ClFN3O5S/c1-24(2)7-3-6-23-31(29,30)17-9-16(26)19(27)18-13(17)11-25(20(18)28)10-12-4-5-15(22)14(21)8-12/h4-5,8-9,23,26-27H,3,6-7,10-11H2,1-2H3
InChIKeySKWVDAVXFOGTRS-UHFFFAOYSA-N
XLogP2.28
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.94
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-N-[3-(dimethylamino)propyl]-6,7-dihydroxy-1-oxo-3H-isoindole-4-sulfonamide?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-N-[3-(dimethylamino)propyl]-6,7-dihydroxy-1-oxo-3H-isoindole-4-sulfonamide (CID 71239269) is 2-[(3-chloro-4-fluorophenyl)methyl]-N-[3-(dimethylamino)propyl]-6,7-dihydroxy-1-oxo-3H-isoindole-4-sulfonamide.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-N-[3-(dimethylamino)propyl]-6,7-dihydroxy-1-oxo-3H-isoindole-4-sulfonamide?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-N-[3-(dimethylamino)propyl]-6,7-dihydroxy-1-oxo-3H-isoindole-4-sulfonamide is CN(C)CCCNS(=O)(=O)c1cc(O)c(O)c2c1CN(Cc1ccc(F)c(Cl)c1)C2=O.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]-N-[3-(dimethylamino)propyl]-6,7-dihydroxy-1-oxo-3H-isoindole-4-sulfonamide?
The InChIKey is SKWVDAVXFOGTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN3O5S/c1-24(2)7-3-6-23-31(29,30)17-9-16(26)19(27)18-13(17)11-25(20(18)28)10-12-4-5-15(22)14(21)8-12/h4-5,8-9,23,26-27H,3,6-7,10-11H2,1-2H3.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-N-[3-(dimethylamino)propyl]-6,7-dihydroxy-1-oxo-3H-isoindole-4-sulfonamide?
2-[(3-chloro-4-fluorophenyl)methyl]-N-[3-(dimethylamino)propyl]-6,7-dihydroxy-1-oxo-3H-isoindole-4-sulfonamide has a molecular weight of 471.94 g/mol, XLogP of 2.28, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methyl]-N-[3-(dimethylamino)propyl]-6,7-dihydroxy-1-oxo-3H-isoindole-4-sulfonamide is sourced from PubChem (CID 71239269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).