4-[[4-(4-acetylphenyl)phenoxy]methyl]-N-(benzenesulfonyl)-5-methylfuran-2-carboxamide

C27H23NO6S — CID 18444616

IUPAC4-[[4-(4-acetylphenyl)phenoxy]methyl]-N-(benzenesulfonyl)-5-methylfuran-2-carboxamide
SMILESCC(=O)c1ccc(-c2ccc(OCc3cc(C(=O)NS(=O)(=O)c4ccccc4)oc3C)cc2)cc1
InChIInChI=1S/C27H23NO6S/c1-18(29)20-8-10-21(11-9-20)22-12-14-24(15-13-22)33-17-23-16-26(34-19(23)2)27(30)28-35(31,32)25-6-4-3-5-7-25/h3-16H,17H2,1-2H3,(H,28,30)
InChIKeyXNAPVSBXAOOHOT-UHFFFAOYSA-N
MW489.55 g/mol
LogP5.16
Rot. Bonds8

About 4-[[4-(4-acetylphenyl)phenoxy]methyl]-N-(benzenesulfonyl)-5-methylfuran-2-carboxamide

4-[[4-(4-acetylphenyl)phenoxy]methyl]-N-(benzenesulfonyl)-5-methylfuran-2-carboxamide (PubChem CID 18444616) has the molecular formula C27H23NO6S and a molecular weight of 489.55 g/mol. Its IUPAC name is 4-[[4-(4-acetylphenyl)phenoxy]methyl]-N-(benzenesulfonyl)-5-methylfuran-2-carboxamide.

Molecular Properties

Compound Name4-[[4-(4-acetylphenyl)phenoxy]methyl]-N-(benzenesulfonyl)-5-methylfuran-2-carboxamide
PubChem CID18444616
Molecular FormulaC27H23NO6S
Molecular Weight489.55 g/mol
Exact Mass489.12
IUPAC Name4-[[4-(4-acetylphenyl)phenoxy]methyl]-N-(benzenesulfonyl)-5-methylfuran-2-carboxamide
SMILESCC(=O)c1ccc(-c2ccc(OCc3cc(C(=O)NS(=O)(=O)c4ccccc4)oc3C)cc2)cc1
InChIInChI=1S/C27H23NO6S/c1-18(29)20-8-10-21(11-9-20)22-12-14-24(15-13-22)33-17-23-16-26(34-19(23)2)27(30)28-35(31,32)25-6-4-3-5-7-25/h3-16H,17H2,1-2H3,(H,28,30)
InChIKeyXNAPVSBXAOOHOT-UHFFFAOYSA-N
XLogP5.16
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.55
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-acetylphenyl)phenoxy]methyl]-N-(benzenesulfonyl)-5-methylfuran-2-carboxamide?
The IUPAC name of 4-[[4-(4-acetylphenyl)phenoxy]methyl]-N-(benzenesulfonyl)-5-methylfuran-2-carboxamide (CID 18444616) is 4-[[4-(4-acetylphenyl)phenoxy]methyl]-N-(benzenesulfonyl)-5-methylfuran-2-carboxamide.
What is the SMILES notation for 4-[[4-(4-acetylphenyl)phenoxy]methyl]-N-(benzenesulfonyl)-5-methylfuran-2-carboxamide?
The canonical SMILES for 4-[[4-(4-acetylphenyl)phenoxy]methyl]-N-(benzenesulfonyl)-5-methylfuran-2-carboxamide is CC(=O)c1ccc(-c2ccc(OCc3cc(C(=O)NS(=O)(=O)c4ccccc4)oc3C)cc2)cc1.
What is the InChIKey of 4-[[4-(4-acetylphenyl)phenoxy]methyl]-N-(benzenesulfonyl)-5-methylfuran-2-carboxamide?
The InChIKey is XNAPVSBXAOOHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO6S/c1-18(29)20-8-10-21(11-9-20)22-12-14-24(15-13-22)33-17-23-16-26(34-19(23)2)27(30)28-35(31,32)25-6-4-3-5-7-25/h3-16H,17H2,1-2H3,(H,28,30).
What are the key properties of 4-[[4-(4-acetylphenyl)phenoxy]methyl]-N-(benzenesulfonyl)-5-methylfuran-2-carboxamide?
4-[[4-(4-acetylphenyl)phenoxy]methyl]-N-(benzenesulfonyl)-5-methylfuran-2-carboxamide has a molecular weight of 489.55 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-acetylphenyl)phenoxy]methyl]-N-(benzenesulfonyl)-5-methylfuran-2-carboxamide is sourced from PubChem (CID 18444616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).