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

C17H16ClFN2O5S — CID 66553092

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide
SMILESCN(C)S(=O)(=O)c1cc(O)c(O)c2c1CN(Cc1ccc(F)c(Cl)c1)C2=O
InChIInChI=1S/C17H16ClFN2O5S/c1-20(2)27(25,26)14-6-13(22)16(23)15-10(14)8-21(17(15)24)7-9-3-4-12(19)11(18)5-9/h3-6,22-23H,7-8H2,1-2H3
InChIKeyAUHJAAAKTCEGOJ-UHFFFAOYSA-N
MW414.84 g/mol
LogP2.30
Rot. Bonds4

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

2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide (PubChem CID 66553092) has the molecular formula C17H16ClFN2O5S and a molecular weight of 414.84 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide
PubChem CID66553092
Molecular FormulaC17H16ClFN2O5S
Molecular Weight414.84 g/mol
Exact Mass414.05
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide
SMILESCN(C)S(=O)(=O)c1cc(O)c(O)c2c1CN(Cc1ccc(F)c(Cl)c1)C2=O
InChIInChI=1S/C17H16ClFN2O5S/c1-20(2)27(25,26)14-6-13(22)16(23)15-10(14)8-21(17(15)24)7-9-3-4-12(19)11(18)5-9/h3-6,22-23H,7-8H2,1-2H3
InChIKeyAUHJAAAKTCEGOJ-UHFFFAOYSA-N
XLogP2.30
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.84
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide (CID 66553092) is 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide is CN(C)S(=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]-6,7-dihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide?
The InChIKey is AUHJAAAKTCEGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2O5S/c1-20(2)27(25,26)14-6-13(22)16(23)15-10(14)8-21(17(15)24)7-9-3-4-12(19)11(18)5-9/h3-6,22-23H,7-8H2,1-2H3.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide?
2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide has a molecular weight of 414.84 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide is sourced from PubChem (CID 66553092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).