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

C20H22ClFN2O5S — CID 71239131

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-5-propan-2-yl-3H-isoindole-4-sulfonamide
SMILESCC(C)c1c(O)c(O)c2c(c1S(=O)(=O)N(C)C)CN(Cc1ccc(F)c(Cl)c1)C2=O
InChIInChI=1S/C20H22ClFN2O5S/c1-10(2)15-17(25)18(26)16-12(19(15)30(28,29)23(3)4)9-24(20(16)27)8-11-5-6-14(22)13(21)7-11/h5-7,10,25-26H,8-9H2,1-4H3
InChIKeyRQVWZQPBQDJGNY-UHFFFAOYSA-N
MW456.92 g/mol
LogP3.42
Rot. Bonds5

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

2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-5-propan-2-yl-3H-isoindole-4-sulfonamide (PubChem CID 71239131) has the molecular formula C20H22ClFN2O5S and a molecular weight of 456.92 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-5-propan-2-yl-3H-isoindole-4-sulfonamide.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-5-propan-2-yl-3H-isoindole-4-sulfonamide
PubChem CID71239131
Molecular FormulaC20H22ClFN2O5S
Molecular Weight456.92 g/mol
Exact Mass456.09
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-5-propan-2-yl-3H-isoindole-4-sulfonamide
SMILESCC(C)c1c(O)c(O)c2c(c1S(=O)(=O)N(C)C)CN(Cc1ccc(F)c(Cl)c1)C2=O
InChIInChI=1S/C20H22ClFN2O5S/c1-10(2)15-17(25)18(26)16-12(19(15)30(28,29)23(3)4)9-24(20(16)27)8-11-5-6-14(22)13(21)7-11/h5-7,10,25-26H,8-9H2,1-4H3
InChIKeyRQVWZQPBQDJGNY-UHFFFAOYSA-N
XLogP3.42
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.92
LogP ≤ 53.42
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-5-propan-2-yl-3H-isoindole-4-sulfonamide?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-5-propan-2-yl-3H-isoindole-4-sulfonamide (CID 71239131) is 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-5-propan-2-yl-3H-isoindole-4-sulfonamide.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-5-propan-2-yl-3H-isoindole-4-sulfonamide?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-5-propan-2-yl-3H-isoindole-4-sulfonamide is CC(C)c1c(O)c(O)c2c(c1S(=O)(=O)N(C)C)CN(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-5-propan-2-yl-3H-isoindole-4-sulfonamide?
The InChIKey is RQVWZQPBQDJGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2O5S/c1-10(2)15-17(25)18(26)16-12(19(15)30(28,29)23(3)4)9-24(20(16)27)8-11-5-6-14(22)13(21)7-11/h5-7,10,25-26H,8-9H2,1-4H3.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-5-propan-2-yl-3H-isoindole-4-sulfonamide?
2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-5-propan-2-yl-3H-isoindole-4-sulfonamide has a molecular weight of 456.92 g/mol, XLogP of 3.42, 5 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-5-propan-2-yl-3H-isoindole-4-sulfonamide is sourced from PubChem (CID 71239131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).