4-[4-(2-aminoethyl)piperazin-1-yl]sulfonyl-2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one

C21H24ClFN4O5S — CID 71238973

IUPAC4-[4-(2-aminoethyl)piperazin-1-yl]sulfonyl-2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one
SMILESNCCN1CCN(S(=O)(=O)c2cc(O)c(O)c3c2CN(Cc2ccc(F)c(Cl)c2)C3=O)CC1
InChIInChI=1S/C21H24ClFN4O5S/c22-15-9-13(1-2-16(15)23)11-26-12-14-18(10-17(28)20(29)19(14)21(26)30)33(31,32)27-7-5-25(4-3-24)6-8-27/h1-2,9-10,28-29H,3-8,11-12,24H2
InChIKeyAZJWHUQNLDVIEL-UHFFFAOYSA-N
MW498.96 g/mol
LogP1.31
Rot. Bonds6

About 4-[4-(2-aminoethyl)piperazin-1-yl]sulfonyl-2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one

4-[4-(2-aminoethyl)piperazin-1-yl]sulfonyl-2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one (PubChem CID 71238973) has the molecular formula C21H24ClFN4O5S and a molecular weight of 498.96 g/mol. Its IUPAC name is 4-[4-(2-aminoethyl)piperazin-1-yl]sulfonyl-2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one.

Molecular Properties

Compound Name4-[4-(2-aminoethyl)piperazin-1-yl]sulfonyl-2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one
PubChem CID71238973
Molecular FormulaC21H24ClFN4O5S
Molecular Weight498.96 g/mol
Exact Mass498.11
IUPAC Name4-[4-(2-aminoethyl)piperazin-1-yl]sulfonyl-2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one
SMILESNCCN1CCN(S(=O)(=O)c2cc(O)c(O)c3c2CN(Cc2ccc(F)c(Cl)c2)C3=O)CC1
InChIInChI=1S/C21H24ClFN4O5S/c22-15-9-13(1-2-16(15)23)11-26-12-14-18(10-17(28)20(29)19(14)21(26)30)33(31,32)27-7-5-25(4-3-24)6-8-27/h1-2,9-10,28-29H,3-8,11-12,24H2
InChIKeyAZJWHUQNLDVIEL-UHFFFAOYSA-N
XLogP1.31
TPSA127.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.96
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[(3-Chloro-4-fluoro-phenyl)methyl]-6,7-dihydroxy-1-oxo-isoindolin-4-yl]sulfonylamino]acetic acid
CID 71238934
2-[(3-Chloro-4-fluoro-phenyl)methyl]-6,7-dihydroxy-4-(4-methylpiperazin-1-yl)sulfonyl-isoindolin-1-one
CID 71238949
2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N-(2-morpholin-4-ylethyl)-1-oxo-3H-isoindole-4-sulfonamide
CID 71238950
2-[(3-chloro-4-fluorophenyl)methyl]-N,N-diethyl-6,7-dihydroxy-1-oxo-3H-isoindole-4-sulfonamide
CID 71238964
2-[[2-[(3-Chloro-4-fluoro-phenyl)methyl]-6,7-dihydroxy-1-oxo-isoindolin-4-yl]sulfonyl-methyl-amino]acetic acid
CID 71238980
2-[(3-Chloro-4-fluoro-phenyl)methyl]-6,7-dihydroxy-4-morpholinosulfonyl-isoindolin-1-one
CID 71238998
2-[(3-Chloro-4-fluoro-phenyl)methyl]-6,7-dihydroxy-5-isopropyl-4-morpholinosulfonyl-isoindolin-1-one
CID 71239088
2-[(3-chloro-4-fluoro-phenyl)methyl]-6,7-dihydroxy-N-methyl-1-oxo-isoindoline-4-sulfonamide
CID 71239096
2-[(3-chloro-4-fluoro-phenyl)methyl]-6,7-dihydroxy-5-isopropyl-N,N-dimethyl-1-oxo-isoindoline-4-sulfonamide
CID 71239131
2-[(3-chloro-4-fluoro-phenyl)methyl]-6,7-dihydroxy-N,N,5-trimethyl-1-oxo-isoindoline-4-sulfonamide
CID 71239175
2-[(3-chloro-4-fluoro-phenyl)methyl]-5-[4-(dimethylsulfamoyl)phenyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-isoindoline-4-sulfonamide
CID 71239177
2-[(3-chloro-4-fluoro-phenyl)methyl]-N-[3-(dimethylamino)propyl]-6,7-dihydroxy-1-oxo-isoindoline-4-sulfonamide
CID 71239269

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminoethyl)piperazin-1-yl]sulfonyl-2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one?
The IUPAC name of 4-[4-(2-aminoethyl)piperazin-1-yl]sulfonyl-2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one (CID 71238973) is 4-[4-(2-aminoethyl)piperazin-1-yl]sulfonyl-2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one.
What is the SMILES notation for 4-[4-(2-aminoethyl)piperazin-1-yl]sulfonyl-2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one?
The canonical SMILES for 4-[4-(2-aminoethyl)piperazin-1-yl]sulfonyl-2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one is NCCN1CCN(S(=O)(=O)c2cc(O)c(O)c3c2CN(Cc2ccc(F)c(Cl)c2)C3=O)CC1.
What is the InChIKey of 4-[4-(2-aminoethyl)piperazin-1-yl]sulfonyl-2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one?
The InChIKey is AZJWHUQNLDVIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN4O5S/c22-15-9-13(1-2-16(15)23)11-26-12-14-18(10-17(28)20(29)19(14)21(26)30)33(31,32)27-7-5-25(4-3-24)6-8-27/h1-2,9-10,28-29H,3-8,11-12,24H2.
What are the key properties of 4-[4-(2-aminoethyl)piperazin-1-yl]sulfonyl-2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one?
4-[4-(2-aminoethyl)piperazin-1-yl]sulfonyl-2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one has a molecular weight of 498.96 g/mol, XLogP of 1.31, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminoethyl)piperazin-1-yl]sulfonyl-2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one is sourced from PubChem (CID 71238973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).