butyl 4-[3-[(3,4-difluorophenyl)sulfonylamino]propanoylamino]benzoate

C20H22F2N2O5S — CID 35143705

IUPACbutyl 4-[3-[(3,4-difluorophenyl)sulfonylamino]propanoylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CCNS(=O)(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C20H22F2N2O5S/c1-2-3-12-29-20(26)14-4-6-15(7-5-14)24-19(25)10-11-23-30(27,28)16-8-9-17(21)18(22)13-16/h4-9,13,23H,2-3,10-12H2,1H3,(H,24,25)
InChIKeyVCYMMVITJOYMMC-UHFFFAOYSA-N
MW440.47 g/mol
LogP3.23
Rot. Bonds10

About butyl 4-[3-[(3,4-difluorophenyl)sulfonylamino]propanoylamino]benzoate

butyl 4-[3-[(3,4-difluorophenyl)sulfonylamino]propanoylamino]benzoate (PubChem CID 35143705) has the molecular formula C20H22F2N2O5S and a molecular weight of 440.47 g/mol. Its IUPAC name is butyl 4-[3-[(3,4-difluorophenyl)sulfonylamino]propanoylamino]benzoate.

Molecular Properties

Compound Namebutyl 4-[3-[(3,4-difluorophenyl)sulfonylamino]propanoylamino]benzoate
PubChem CID35143705
Molecular FormulaC20H22F2N2O5S
Molecular Weight440.47 g/mol
Exact Mass440.12
IUPAC Namebutyl 4-[3-[(3,4-difluorophenyl)sulfonylamino]propanoylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CCNS(=O)(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C20H22F2N2O5S/c1-2-3-12-29-20(26)14-4-6-15(7-5-14)24-19(25)10-11-23-30(27,28)16-8-9-17(21)18(22)13-16/h4-9,13,23H,2-3,10-12H2,1H3,(H,24,25)
InChIKeyVCYMMVITJOYMMC-UHFFFAOYSA-N
XLogP3.23
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 4-[3-[(3,4-difluorophenyl)sulfonylamino]propanoylamino]benzoate with MolForge

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Related Compounds

propyl 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 22774734
N-(3,4-difluorophenyl)-3-[(4-ethoxyphenyl)sulfonylamino]propanamide
CID 26694786
N-(3-acetylphenyl)-3-[(3,4-difluorophenyl)sulfonylamino]propanamide
CID 34830305
butyl 4-(decanoylamino)benzoate
CID 3404776
butyl 4-[3-(4-methylphenyl)sulfonylpropanoylamino]benzoate
CID 2612880
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 7429496
3-[(3,4-difluorophenyl)sulfonylamino]-N-ethylpropanamide
CID 47101447
3-[(4-fluorophenyl)sulfonylamino]-N-[4-(hexylsulfamoyl)phenyl]propanamide
CID 17192252
butyl 4-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]benzoate
CID 108808160
3-[(3,4-difluorophenyl)sulfonylamino]-N-methylpropanamide
CID 47101515
3-[(4-chlorophenyl)sulfonylamino]-N-[4-(propylsulfamoyl)phenyl]propanamide
CID 17225792
butyl 4-[3-[3-(4-butoxycarbonylanilino)-3-oxopropyl]sulfanylpropanoylamino]benzoate
CID 4046544

Frequently Asked Questions

What is the IUPAC name of butyl 4-[3-[(3,4-difluorophenyl)sulfonylamino]propanoylamino]benzoate?
The IUPAC name of butyl 4-[3-[(3,4-difluorophenyl)sulfonylamino]propanoylamino]benzoate (CID 35143705) is butyl 4-[3-[(3,4-difluorophenyl)sulfonylamino]propanoylamino]benzoate.
What is the SMILES notation for butyl 4-[3-[(3,4-difluorophenyl)sulfonylamino]propanoylamino]benzoate?
The canonical SMILES for butyl 4-[3-[(3,4-difluorophenyl)sulfonylamino]propanoylamino]benzoate is CCCCOC(=O)c1ccc(NC(=O)CCNS(=O)(=O)c2ccc(F)c(F)c2)cc1.
What is the InChIKey of butyl 4-[3-[(3,4-difluorophenyl)sulfonylamino]propanoylamino]benzoate?
The InChIKey is VCYMMVITJOYMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2O5S/c1-2-3-12-29-20(26)14-4-6-15(7-5-14)24-19(25)10-11-23-30(27,28)16-8-9-17(21)18(22)13-16/h4-9,13,23H,2-3,10-12H2,1H3,(H,24,25).
What are the key properties of butyl 4-[3-[(3,4-difluorophenyl)sulfonylamino]propanoylamino]benzoate?
butyl 4-[3-[(3,4-difluorophenyl)sulfonylamino]propanoylamino]benzoate has a molecular weight of 440.47 g/mol, XLogP of 3.23, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[3-[(3,4-difluorophenyl)sulfonylamino]propanoylamino]benzoate is sourced from PubChem (CID 35143705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).