butyl 4-[[2-[2-(benzenesulfonamido)propanoyloxy]acetyl]amino]benzoate

C22H26N2O7S — CID 55326461

IUPACbutyl 4-[[2-[2-(benzenesulfonamido)propanoyloxy]acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)COC(=O)C(C)NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H26N2O7S/c1-3-4-14-30-22(27)17-10-12-18(13-11-17)23-20(25)15-31-21(26)16(2)24-32(28,29)19-8-6-5-7-9-19/h5-13,16,24H,3-4,14-15H2,1-2H3,(H,23,25)
InChIKeyVSVWADZRDKKSQY-UHFFFAOYSA-N
MW462.52 g/mol
LogP2.49
Rot. Bonds11

About butyl 4-[[2-[2-(benzenesulfonamido)propanoyloxy]acetyl]amino]benzoate

butyl 4-[[2-[2-(benzenesulfonamido)propanoyloxy]acetyl]amino]benzoate (PubChem CID 55326461) has the molecular formula C22H26N2O7S and a molecular weight of 462.52 g/mol. Its IUPAC name is butyl 4-[[2-[2-(benzenesulfonamido)propanoyloxy]acetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-[2-(benzenesulfonamido)propanoyloxy]acetyl]amino]benzoate
PubChem CID55326461
Molecular FormulaC22H26N2O7S
Molecular Weight462.52 g/mol
Exact Mass462.15
IUPAC Namebutyl 4-[[2-[2-(benzenesulfonamido)propanoyloxy]acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)COC(=O)C(C)NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H26N2O7S/c1-3-4-14-30-22(27)17-10-12-18(13-11-17)23-20(25)15-31-21(26)16(2)24-32(28,29)19-8-6-5-7-9-19/h5-13,16,24H,3-4,14-15H2,1-2H3,(H,23,25)
InChIKeyVSVWADZRDKKSQY-UHFFFAOYSA-N
XLogP2.49
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze butyl 4-[[2-[2-(benzenesulfonamido)propanoyloxy]acetyl]amino]benzoate with MolForge

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Related Compounds

butyl 4-[[2-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]oxyacetyl]amino]benzoate
CID 55936776
methyl 4-[[2-[(2S)-2-(benzenesulfonamido)propanoyl]oxyacetyl]amino]benzoate
CID 55937437
[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55927755
[2-oxo-2-(4-phenoxyanilino)ethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55927905
[2-(3-acetylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55928416
[2-(4-benzamidophenyl)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55927206
[2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] 2-(benzenesulfonamido)propanoate
CID 55365933
butyl 4-[(2-methoxyacetyl)amino]benzoate
CID 19178350
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55927313
butyl 4-[[2-[4-(diethylsulfamoyl)benzoyl]oxyacetyl]amino]benzoate
CID 55314415
butyl 4-[[2-[[amino(phenyl)methylidene]amino]oxyacetyl]amino]benzoate
CID 74267716
butyl 4-[[2-[(Z)-benzylideneamino]oxyacetyl]amino]benzoate
CID 7644073

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-[2-(benzenesulfonamido)propanoyloxy]acetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-[2-(benzenesulfonamido)propanoyloxy]acetyl]amino]benzoate (CID 55326461) is butyl 4-[[2-[2-(benzenesulfonamido)propanoyloxy]acetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-[2-(benzenesulfonamido)propanoyloxy]acetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-[2-(benzenesulfonamido)propanoyloxy]acetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)COC(=O)C(C)NS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of butyl 4-[[2-[2-(benzenesulfonamido)propanoyloxy]acetyl]amino]benzoate?
The InChIKey is VSVWADZRDKKSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O7S/c1-3-4-14-30-22(27)17-10-12-18(13-11-17)23-20(25)15-31-21(26)16(2)24-32(28,29)19-8-6-5-7-9-19/h5-13,16,24H,3-4,14-15H2,1-2H3,(H,23,25).
What are the key properties of butyl 4-[[2-[2-(benzenesulfonamido)propanoyloxy]acetyl]amino]benzoate?
butyl 4-[[2-[2-(benzenesulfonamido)propanoyloxy]acetyl]amino]benzoate has a molecular weight of 462.52 g/mol, XLogP of 2.49, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-[2-(benzenesulfonamido)propanoyloxy]acetyl]amino]benzoate is sourced from PubChem (CID 55326461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).