2-[(3-chloro-4-fluorophenyl)methyl]-5,6,7-trihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide

C17H16ClFN2O6S — CID 71455940

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]-5,6,7-trihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide
SMILESCN(C)S(=O)(=O)c1c(O)c(O)c(O)c2c1CN(Cc1ccc(F)c(Cl)c1)C2=O
InChIInChI=1S/C17H16ClFN2O6S/c1-20(2)28(26,27)16-9-7-21(6-8-3-4-11(19)10(18)5-8)17(25)12(9)13(22)14(23)15(16)24/h3-5,22-24H,6-7H2,1-2H3
InChIKeyZDODFLVJNKPLLD-UHFFFAOYSA-N
MW430.84 g/mol
LogP2.00
Rot. Bonds4

About 2-[(3-chloro-4-fluorophenyl)methyl]-5,6,7-trihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide

2-[(3-chloro-4-fluorophenyl)methyl]-5,6,7-trihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide (PubChem CID 71455940) has the molecular formula C17H16ClFN2O6S and a molecular weight of 430.84 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-5,6,7-trihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-5,6,7-trihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide
PubChem CID71455940
Molecular FormulaC17H16ClFN2O6S
Molecular Weight430.84 g/mol
Exact Mass430.04
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-5,6,7-trihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide
SMILESCN(C)S(=O)(=O)c1c(O)c(O)c(O)c2c1CN(Cc1ccc(F)c(Cl)c1)C2=O
InChIInChI=1S/C17H16ClFN2O6S/c1-20(2)28(26,27)16-9-7-21(6-8-3-4-11(19)10(18)5-8)17(25)12(9)13(22)14(23)15(16)24/h3-5,22-24H,6-7H2,1-2H3
InChIKeyZDODFLVJNKPLLD-UHFFFAOYSA-N
XLogP2.00
TPSA118.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.84
LogP ≤ 52.00
H-Bond Donors ≤ 53
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]-5,6,7-trihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-5,6,7-trihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide (CID 71455940) is 2-[(3-chloro-4-fluorophenyl)methyl]-5,6,7-trihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-5,6,7-trihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-5,6,7-trihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide is CN(C)S(=O)(=O)c1c(O)c(O)c(O)c2c1CN(Cc1ccc(F)c(Cl)c1)C2=O.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]-5,6,7-trihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide?
The InChIKey is ZDODFLVJNKPLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2O6S/c1-20(2)28(26,27)16-9-7-21(6-8-3-4-11(19)10(18)5-8)17(25)12(9)13(22)14(23)15(16)24/h3-5,22-24H,6-7H2,1-2H3.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-5,6,7-trihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide?
2-[(3-chloro-4-fluorophenyl)methyl]-5,6,7-trihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide has a molecular weight of 430.84 g/mol, XLogP of 2.00, 4 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]-5,6,7-trihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide is sourced from PubChem (CID 71455940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).