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

C20H21ClFN3O5S — CID 71238949

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-(4-methylpiperazin-1-yl)sulfonyl-3H-isoindol-1-one
SMILESCN1CCN(S(=O)(=O)c2cc(O)c(O)c3c2CN(Cc2ccc(F)c(Cl)c2)C3=O)CC1
InChIInChI=1S/C20H21ClFN3O5S/c1-23-4-6-25(7-5-23)31(29,30)17-9-16(26)19(27)18-13(17)11-24(20(18)28)10-12-2-3-15(22)14(21)8-12/h2-3,8-9,26-27H,4-7,10-11H2,1H3
InChIKeyKPNAJJBSGLAJJG-UHFFFAOYSA-N
MW469.92 g/mol
LogP1.98
Rot. Bonds4

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

2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-(4-methylpiperazin-1-yl)sulfonyl-3H-isoindol-1-one (PubChem CID 71238949) has the molecular formula C20H21ClFN3O5S and a molecular weight of 469.92 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-(4-methylpiperazin-1-yl)sulfonyl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-(4-methylpiperazin-1-yl)sulfonyl-3H-isoindol-1-one
PubChem CID71238949
Molecular FormulaC20H21ClFN3O5S
Molecular Weight469.92 g/mol
Exact Mass469.09
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-(4-methylpiperazin-1-yl)sulfonyl-3H-isoindol-1-one
SMILESCN1CCN(S(=O)(=O)c2cc(O)c(O)c3c2CN(Cc2ccc(F)c(Cl)c2)C3=O)CC1
InChIInChI=1S/C20H21ClFN3O5S/c1-23-4-6-25(7-5-23)31(29,30)17-9-16(26)19(27)18-13(17)11-24(20(18)28)10-12-2-3-15(22)14(21)8-12/h2-3,8-9,26-27H,4-7,10-11H2,1H3
InChIKeyKPNAJJBSGLAJJG-UHFFFAOYSA-N
XLogP1.98
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.92
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', '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]-6,7-dihydroxy-4-(4-methylpiperazin-1-yl)sulfonyl-3H-isoindol-1-one?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-(4-methylpiperazin-1-yl)sulfonyl-3H-isoindol-1-one (CID 71238949) is 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-(4-methylpiperazin-1-yl)sulfonyl-3H-isoindol-1-one.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-(4-methylpiperazin-1-yl)sulfonyl-3H-isoindol-1-one?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-(4-methylpiperazin-1-yl)sulfonyl-3H-isoindol-1-one is CN1CCN(S(=O)(=O)c2cc(O)c(O)c3c2CN(Cc2ccc(F)c(Cl)c2)C3=O)CC1.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-(4-methylpiperazin-1-yl)sulfonyl-3H-isoindol-1-one?
The InChIKey is KPNAJJBSGLAJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O5S/c1-23-4-6-25(7-5-23)31(29,30)17-9-16(26)19(27)18-13(17)11-24(20(18)28)10-12-2-3-15(22)14(21)8-12/h2-3,8-9,26-27H,4-7,10-11H2,1H3.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-(4-methylpiperazin-1-yl)sulfonyl-3H-isoindol-1-one?
2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-(4-methylpiperazin-1-yl)sulfonyl-3H-isoindol-1-one has a molecular weight of 469.92 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-(4-methylpiperazin-1-yl)sulfonyl-3H-isoindol-1-one is sourced from PubChem (CID 71238949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).