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

C21H24ClFN2O5S — CID 71239129

IUPAC5-butyl-2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide
SMILESCCCCc1c(O)c(O)c2c(c1S(=O)(=O)N(C)C)CN(Cc1ccc(F)c(Cl)c1)C2=O
InChIInChI=1S/C21H24ClFN2O5S/c1-4-5-6-13-18(26)19(27)17-14(20(13)31(29,30)24(2)3)11-25(21(17)28)10-12-7-8-16(23)15(22)9-12/h7-9,26-27H,4-6,10-11H2,1-3H3
InChIKeyPNNCZIRWUITIQZ-UHFFFAOYSA-N
MW470.95 g/mol
LogP3.64
Rot. Bonds7

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

5-butyl-2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide (PubChem CID 71239129) has the molecular formula C21H24ClFN2O5S and a molecular weight of 470.95 g/mol. Its IUPAC name is 5-butyl-2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide.

Molecular Properties

Compound Name5-butyl-2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide
PubChem CID71239129
Molecular FormulaC21H24ClFN2O5S
Molecular Weight470.95 g/mol
Exact Mass470.11
IUPAC Name5-butyl-2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide
SMILESCCCCc1c(O)c(O)c2c(c1S(=O)(=O)N(C)C)CN(Cc1ccc(F)c(Cl)c1)C2=O
InChIInChI=1S/C21H24ClFN2O5S/c1-4-5-6-13-18(26)19(27)17-14(20(13)31(29,30)24(2)3)11-25(21(17)28)10-12-7-8-16(23)15(22)9-12/h7-9,26-27H,4-6,10-11H2,1-3H3
InChIKeyPNNCZIRWUITIQZ-UHFFFAOYSA-N
XLogP3.64
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.95
LogP ≤ 53.64
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 5-butyl-2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide?
The IUPAC name of 5-butyl-2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide (CID 71239129) is 5-butyl-2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide.
What is the SMILES notation for 5-butyl-2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide?
The canonical SMILES for 5-butyl-2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide is CCCCc1c(O)c(O)c2c(c1S(=O)(=O)N(C)C)CN(Cc1ccc(F)c(Cl)c1)C2=O.
What is the InChIKey of 5-butyl-2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide?
The InChIKey is PNNCZIRWUITIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN2O5S/c1-4-5-6-13-18(26)19(27)17-14(20(13)31(29,30)24(2)3)11-25(21(17)28)10-12-7-8-16(23)15(22)9-12/h7-9,26-27H,4-6,10-11H2,1-3H3.
What are the key properties of 5-butyl-2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide?
5-butyl-2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide has a molecular weight of 470.95 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide is sourced from PubChem (CID 71239129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).