butyl 4-[3-(4-methylphenyl)sulfonylpropanoylamino]benzoate

C21H25NO5S — CID 2612880

IUPACbutyl 4-[3-(4-methylphenyl)sulfonylpropanoylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H25NO5S/c1-3-4-14-27-21(24)17-7-9-18(10-8-17)22-20(23)13-15-28(25,26)19-11-5-16(2)6-12-19/h5-12H,3-4,13-15H2,1-2H3,(H,22,23)
InChIKeyGTXUYOSZQKEHEA-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.75
Rot. Bonds9

About butyl 4-[3-(4-methylphenyl)sulfonylpropanoylamino]benzoate

butyl 4-[3-(4-methylphenyl)sulfonylpropanoylamino]benzoate (PubChem CID 2612880) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is butyl 4-[3-(4-methylphenyl)sulfonylpropanoylamino]benzoate.

Molecular Properties

Compound Namebutyl 4-[3-(4-methylphenyl)sulfonylpropanoylamino]benzoate
PubChem CID2612880
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Namebutyl 4-[3-(4-methylphenyl)sulfonylpropanoylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H25NO5S/c1-3-4-14-27-21(24)17-7-9-18(10-8-17)22-20(23)13-15-28(25,26)19-11-5-16(2)6-12-19/h5-12H,3-4,13-15H2,1-2H3,(H,22,23)
InChIKeyGTXUYOSZQKEHEA-UHFFFAOYSA-N
XLogP3.75
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-(decanoylamino)benzoate
CID 3404776
N-(4-methylphenyl)-4-(4-methylphenyl)sulfonylbutanamide
CID 12559254
9-(4-methylphenyl)sulfonylnonyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 22564965
butyl 4-[3-[3-(4-butoxycarbonylanilino)-3-oxopropyl]sulfanylpropanoylamino]benzoate
CID 4046544
propyl 4-[3-(4-methylphenoxy)propanoylamino]benzoate
CID 108802763
butyl 4-[[(Z)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]benzoate
CID 6195846
N-(4-acetylphenyl)-4-(4-methylphenyl)sulfonylbutanamide
CID 41273496
4-(4-methoxyphenyl)sulfonyl-N-(4-methylphenyl)butanamide
CID 41273873
butyl 4-[[2-(propylamino)acetyl]amino]benzoate
CID 60648371
3-(4-methylphenyl)sulfonyl-N-(4-propan-2-ylphenyl)propanamide
CID 8961396
butyl 4-[[2-[4-(diethylsulfamoyl)benzoyl]oxyacetyl]amino]benzoate
CID 55314415
butyl 4-[(2-methoxyacetyl)amino]benzoate
CID 19178350

Frequently Asked Questions

What is the IUPAC name of butyl 4-[3-(4-methylphenyl)sulfonylpropanoylamino]benzoate?
The IUPAC name of butyl 4-[3-(4-methylphenyl)sulfonylpropanoylamino]benzoate (CID 2612880) is butyl 4-[3-(4-methylphenyl)sulfonylpropanoylamino]benzoate.
What is the SMILES notation for butyl 4-[3-(4-methylphenyl)sulfonylpropanoylamino]benzoate?
The canonical SMILES for butyl 4-[3-(4-methylphenyl)sulfonylpropanoylamino]benzoate is CCCCOC(=O)c1ccc(NC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of butyl 4-[3-(4-methylphenyl)sulfonylpropanoylamino]benzoate?
The InChIKey is GTXUYOSZQKEHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-3-4-14-27-21(24)17-7-9-18(10-8-17)22-20(23)13-15-28(25,26)19-11-5-16(2)6-12-19/h5-12H,3-4,13-15H2,1-2H3,(H,22,23).
What are the key properties of butyl 4-[3-(4-methylphenyl)sulfonylpropanoylamino]benzoate?
butyl 4-[3-(4-methylphenyl)sulfonylpropanoylamino]benzoate has a molecular weight of 403.50 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[3-(4-methylphenyl)sulfonylpropanoylamino]benzoate is sourced from PubChem (CID 2612880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).