4-butoxy-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[5-(4-fluorophenyl)furan-2-yl]methyl]benzamide

C26H28FNO5S — CID 40944705

IUPAC4-butoxy-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[5-(4-fluorophenyl)furan-2-yl]methyl]benzamide
SMILESCCCCOc1ccc(C(=O)N(Cc2ccc(-c3ccc(F)cc3)o2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C26H28FNO5S/c1-2-3-15-32-23-10-6-20(7-11-23)26(29)28(22-14-16-34(30,31)18-22)17-24-12-13-25(33-24)19-4-8-21(27)9-5-19/h4-13,22H,2-3,14-18H2,1H3/t22-/m0/s1
InChIKeyRBFRMMBEFZLAKJ-QFIPXVFZSA-N
MW485.58 g/mol
LogP5.09
Rot. Bonds9

About 4-butoxy-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[5-(4-fluorophenyl)furan-2-yl]methyl]benzamide

4-butoxy-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[5-(4-fluorophenyl)furan-2-yl]methyl]benzamide (PubChem CID 40944705) has the molecular formula C26H28FNO5S and a molecular weight of 485.58 g/mol. Its IUPAC name is 4-butoxy-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[5-(4-fluorophenyl)furan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[5-(4-fluorophenyl)furan-2-yl]methyl]benzamide
PubChem CID40944705
Molecular FormulaC26H28FNO5S
Molecular Weight485.58 g/mol
Exact Mass485.17
IUPAC Name4-butoxy-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[5-(4-fluorophenyl)furan-2-yl]methyl]benzamide
SMILESCCCCOc1ccc(C(=O)N(Cc2ccc(-c3ccc(F)cc3)o2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C26H28FNO5S/c1-2-3-15-32-23-10-6-20(7-11-23)26(29)28(22-14-16-34(30,31)18-22)17-24-12-13-25(33-24)19-4-8-21(27)9-5-19/h4-13,22H,2-3,14-18H2,1H3/t22-/m0/s1
InChIKeyRBFRMMBEFZLAKJ-QFIPXVFZSA-N
XLogP5.09
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-4-pentoxybenzamide
CID 41067881
N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)-N-[[5-(4-fluorophenyl)furan-2-yl]methyl]acetamide
CID 17013262
4-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]benzamide
CID 19244218
N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-4-pentoxybenzamide
CID 19244219
N-[(3R)-1,1-dioxothiolan-3-yl]-4-ethoxy-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 40643210
3-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 40643266
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-4-propoxybenzamide
CID 40643528
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2-(2-methylphenoxy)acetamide
CID 41057886
N-(1,1-dioxothiolan-3-yl)-N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2-(2-methoxyphenoxy)acetamide
CID 17013166
3-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]benzamide
CID 18818150
4-butoxy-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 40963965
N-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]benzamide
CID 35043514

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[5-(4-fluorophenyl)furan-2-yl]methyl]benzamide?
The IUPAC name of 4-butoxy-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[5-(4-fluorophenyl)furan-2-yl]methyl]benzamide (CID 40944705) is 4-butoxy-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[5-(4-fluorophenyl)furan-2-yl]methyl]benzamide.
What is the SMILES notation for 4-butoxy-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[5-(4-fluorophenyl)furan-2-yl]methyl]benzamide?
The canonical SMILES for 4-butoxy-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[5-(4-fluorophenyl)furan-2-yl]methyl]benzamide is CCCCOc1ccc(C(=O)N(Cc2ccc(-c3ccc(F)cc3)o2)[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 4-butoxy-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[5-(4-fluorophenyl)furan-2-yl]methyl]benzamide?
The InChIKey is RBFRMMBEFZLAKJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H28FNO5S/c1-2-3-15-32-23-10-6-20(7-11-23)26(29)28(22-14-16-34(30,31)18-22)17-24-12-13-25(33-24)19-4-8-21(27)9-5-19/h4-13,22H,2-3,14-18H2,1H3/t22-/m0/s1.
What are the key properties of 4-butoxy-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[5-(4-fluorophenyl)furan-2-yl]methyl]benzamide?
4-butoxy-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[5-(4-fluorophenyl)furan-2-yl]methyl]benzamide has a molecular weight of 485.58 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[5-(4-fluorophenyl)furan-2-yl]methyl]benzamide is sourced from PubChem (CID 40944705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).