[5-(dimethylsulfamoyl)furan-2-yl]methyl 4-oxo-4-(4-pentoxyphenyl)butanoate

C22H29NO7S — CID 55730465

IUPAC[5-(dimethylsulfamoyl)furan-2-yl]methyl 4-oxo-4-(4-pentoxyphenyl)butanoate
SMILESCCCCCOc1ccc(C(=O)CCC(=O)OCc2ccc(S(=O)(=O)N(C)C)o2)cc1
InChIInChI=1S/C22H29NO7S/c1-4-5-6-15-28-18-9-7-17(8-10-18)20(24)12-13-21(25)29-16-19-11-14-22(30-19)31(26,27)23(2)3/h7-11,14H,4-6,12-13,15-16H2,1-3H3
InChIKeyBPHQGQLKSCIQFR-UHFFFAOYSA-N
MW451.54 g/mol
LogP3.81
Rot. Bonds13

About [5-(dimethylsulfamoyl)furan-2-yl]methyl 4-oxo-4-(4-pentoxyphenyl)butanoate

[5-(dimethylsulfamoyl)furan-2-yl]methyl 4-oxo-4-(4-pentoxyphenyl)butanoate (PubChem CID 55730465) has the molecular formula C22H29NO7S and a molecular weight of 451.54 g/mol. Its IUPAC name is [5-(dimethylsulfamoyl)furan-2-yl]methyl 4-oxo-4-(4-pentoxyphenyl)butanoate.

Molecular Properties

Compound Name[5-(dimethylsulfamoyl)furan-2-yl]methyl 4-oxo-4-(4-pentoxyphenyl)butanoate
PubChem CID55730465
Molecular FormulaC22H29NO7S
Molecular Weight451.54 g/mol
Exact Mass451.17
IUPAC Name[5-(dimethylsulfamoyl)furan-2-yl]methyl 4-oxo-4-(4-pentoxyphenyl)butanoate
SMILESCCCCCOc1ccc(C(=O)CCC(=O)OCc2ccc(S(=O)(=O)N(C)C)o2)cc1
InChIInChI=1S/C22H29NO7S/c1-4-5-6-15-28-18-9-7-17(8-10-18)20(24)12-13-21(25)29-16-19-11-14-22(30-19)31(26,27)23(2)3/h7-11,14H,4-6,12-13,15-16H2,1-3H3
InChIKeyBPHQGQLKSCIQFR-UHFFFAOYSA-N
XLogP3.81
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [5-(dimethylsulfamoyl)furan-2-yl]methyl 4-oxo-4-(4-pentoxyphenyl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl 4-oxo-4-(4-propoxyphenyl)butanoate
CID 60731121
[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 16503896
ethyl 6-(4-heptoxyphenyl)-6-oxohexanoate
CID 24727585
[2-(tert-butylamino)-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 55307331
[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 4833159
ethyl 4-(4-pentanoylphenoxy)butanoate
CID 68805666
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 55401021
hexyl 4-oxo-4-phenylbutanoate
CID 12510433
1-[4-(2-hydroxyethoxy)phenyl]decan-1-one
CID 43833904
N-methyl-N-[(5-methylfuran-2-yl)methyl]-4-pentoxybenzamide
CID 112790552
[5-(dimethylsulfamoyl)furan-2-yl]methyl 3,5-difluorobenzoate
CID 55730540
[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl] 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 42981383

Frequently Asked Questions

What is the IUPAC name of [5-(dimethylsulfamoyl)furan-2-yl]methyl 4-oxo-4-(4-pentoxyphenyl)butanoate?
The IUPAC name of [5-(dimethylsulfamoyl)furan-2-yl]methyl 4-oxo-4-(4-pentoxyphenyl)butanoate (CID 55730465) is [5-(dimethylsulfamoyl)furan-2-yl]methyl 4-oxo-4-(4-pentoxyphenyl)butanoate.
What is the SMILES notation for [5-(dimethylsulfamoyl)furan-2-yl]methyl 4-oxo-4-(4-pentoxyphenyl)butanoate?
The canonical SMILES for [5-(dimethylsulfamoyl)furan-2-yl]methyl 4-oxo-4-(4-pentoxyphenyl)butanoate is CCCCCOc1ccc(C(=O)CCC(=O)OCc2ccc(S(=O)(=O)N(C)C)o2)cc1.
What is the InChIKey of [5-(dimethylsulfamoyl)furan-2-yl]methyl 4-oxo-4-(4-pentoxyphenyl)butanoate?
The InChIKey is BPHQGQLKSCIQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO7S/c1-4-5-6-15-28-18-9-7-17(8-10-18)20(24)12-13-21(25)29-16-19-11-14-22(30-19)31(26,27)23(2)3/h7-11,14H,4-6,12-13,15-16H2,1-3H3.
What are the key properties of [5-(dimethylsulfamoyl)furan-2-yl]methyl 4-oxo-4-(4-pentoxyphenyl)butanoate?
[5-(dimethylsulfamoyl)furan-2-yl]methyl 4-oxo-4-(4-pentoxyphenyl)butanoate has a molecular weight of 451.54 g/mol, XLogP of 3.81, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(dimethylsulfamoyl)furan-2-yl]methyl 4-oxo-4-(4-pentoxyphenyl)butanoate is sourced from PubChem (CID 55730465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).