[4-[2-[4-[[5-[4-(difluoromethoxy)phenyl]-2-methylfuran-3-carbonyl]amino]phenyl]acetyl]sulfinamoylphenyl] acetate

C29H24F2N2O7S — CID 143035366

IUPAC[4-[2-[4-[[5-[4-(difluoromethoxy)phenyl]-2-methylfuran-3-carbonyl]amino]phenyl]acetyl]sulfinamoylphenyl] acetate
SMILESCC(=O)Oc1ccc(S(=O)NC(=O)Cc2ccc(NC(=O)c3cc(-c4ccc(OC(F)F)cc4)oc3C)cc2)cc1
InChIInChI=1S/C29H24F2N2O7S/c1-17-25(16-26(38-17)20-5-9-23(10-6-20)40-29(30)31)28(36)32-21-7-3-19(4-8-21)15-27(35)33-41(37)24-13-11-22(12-14-24)39-18(2)34/h3-14,16,29H,15H2,1-2H3,(H,32,36)(H,33,35)
InChIKeyQZMILEUMXBFJSS-UHFFFAOYSA-N
MW582.58 g/mol
LogP5.42
Rot. Bonds10

About [4-[2-[4-[[5-[4-(difluoromethoxy)phenyl]-2-methylfuran-3-carbonyl]amino]phenyl]acetyl]sulfinamoylphenyl] acetate

[4-[2-[4-[[5-[4-(difluoromethoxy)phenyl]-2-methylfuran-3-carbonyl]amino]phenyl]acetyl]sulfinamoylphenyl] acetate (PubChem CID 143035366) has the molecular formula C29H24F2N2O7S and a molecular weight of 582.58 g/mol. Its IUPAC name is [4-[2-[4-[[5-[4-(difluoromethoxy)phenyl]-2-methylfuran-3-carbonyl]amino]phenyl]acetyl]sulfinamoylphenyl] acetate.

Molecular Properties

Compound Name[4-[2-[4-[[5-[4-(difluoromethoxy)phenyl]-2-methylfuran-3-carbonyl]amino]phenyl]acetyl]sulfinamoylphenyl] acetate
PubChem CID143035366
Molecular FormulaC29H24F2N2O7S
Molecular Weight582.58 g/mol
Exact Mass582.13
IUPAC Name[4-[2-[4-[[5-[4-(difluoromethoxy)phenyl]-2-methylfuran-3-carbonyl]amino]phenyl]acetyl]sulfinamoylphenyl] acetate
SMILESCC(=O)Oc1ccc(S(=O)NC(=O)Cc2ccc(NC(=O)c3cc(-c4ccc(OC(F)F)cc4)oc3C)cc2)cc1
InChIInChI=1S/C29H24F2N2O7S/c1-17-25(16-26(38-17)20-5-9-23(10-6-20)40-29(30)31)28(36)32-21-7-3-19(4-8-21)15-27(35)33-41(37)24-13-11-22(12-14-24)39-18(2)34/h3-14,16,29H,15H2,1-2H3,(H,32,36)(H,33,35)
InChIKeyQZMILEUMXBFJSS-UHFFFAOYSA-N
XLogP5.42
TPSA123.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.58
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

5-[4-(difluoromethoxy)phenyl]-2-methyl-N-phenylfuran-3-carboxamide
CID 141116560
2-methyl-N,5-bis(4-methylphenyl)furan-3-carboxamide
CID 16650715
2-[4-(difluoromethoxy)phenyl]-N-(4-methylphenyl)acetamide
CID 33142215
N-(4-acetamidophenyl)-2-[4-(difluoromethoxy)phenyl]acetamide
CID 35049094
N-(4-acetylphenyl)-2-methyl-5-phenylfuran-3-carboxamide
CID 16650627
butyl 4-[[2-methyl-5-(4-methylphenyl)furan-3-carbonyl]amino]benzoate
CID 16650811
butyl 4-[[5-(4-fluorophenyl)-2-methylfuran-3-carbonyl]amino]benzoate
CID 16650910
N-[4-(difluoromethoxy)phenyl]-5-(2-fluorophenyl)furan-2-carboxamide
CID 9427796
N-[4-(difluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 27147330
2-chloro-N-[4-(difluoromethoxy)phenyl]-5-hydroxybenzamide
CID 106501367
N-(4-acetamidophenyl)-4-(difluoromethoxy)benzamide
CID 2168312
3-[4-[[2-[4-(difluoromethoxy)phenyl]acetyl]amino]phenyl]-2-methylpropanoic acid
CID 120541324

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[[5-[4-(difluoromethoxy)phenyl]-2-methylfuran-3-carbonyl]amino]phenyl]acetyl]sulfinamoylphenyl] acetate?
The IUPAC name of [4-[2-[4-[[5-[4-(difluoromethoxy)phenyl]-2-methylfuran-3-carbonyl]amino]phenyl]acetyl]sulfinamoylphenyl] acetate (CID 143035366) is [4-[2-[4-[[5-[4-(difluoromethoxy)phenyl]-2-methylfuran-3-carbonyl]amino]phenyl]acetyl]sulfinamoylphenyl] acetate.
What is the SMILES notation for [4-[2-[4-[[5-[4-(difluoromethoxy)phenyl]-2-methylfuran-3-carbonyl]amino]phenyl]acetyl]sulfinamoylphenyl] acetate?
The canonical SMILES for [4-[2-[4-[[5-[4-(difluoromethoxy)phenyl]-2-methylfuran-3-carbonyl]amino]phenyl]acetyl]sulfinamoylphenyl] acetate is CC(=O)Oc1ccc(S(=O)NC(=O)Cc2ccc(NC(=O)c3cc(-c4ccc(OC(F)F)cc4)oc3C)cc2)cc1.
What is the InChIKey of [4-[2-[4-[[5-[4-(difluoromethoxy)phenyl]-2-methylfuran-3-carbonyl]amino]phenyl]acetyl]sulfinamoylphenyl] acetate?
The InChIKey is QZMILEUMXBFJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N2O7S/c1-17-25(16-26(38-17)20-5-9-23(10-6-20)40-29(30)31)28(36)32-21-7-3-19(4-8-21)15-27(35)33-41(37)24-13-11-22(12-14-24)39-18(2)34/h3-14,16,29H,15H2,1-2H3,(H,32,36)(H,33,35).
What are the key properties of [4-[2-[4-[[5-[4-(difluoromethoxy)phenyl]-2-methylfuran-3-carbonyl]amino]phenyl]acetyl]sulfinamoylphenyl] acetate?
[4-[2-[4-[[5-[4-(difluoromethoxy)phenyl]-2-methylfuran-3-carbonyl]amino]phenyl]acetyl]sulfinamoylphenyl] acetate has a molecular weight of 582.58 g/mol, XLogP of 5.42, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[[5-[4-(difluoromethoxy)phenyl]-2-methylfuran-3-carbonyl]amino]phenyl]acetyl]sulfinamoylphenyl] acetate is sourced from PubChem (CID 143035366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).