[4-[(2-butanoylphenyl)sulfamoyl]phenyl] 2,2-dimethylpropanoate

C21H25NO5S — CID 118202512

IUPAC[4-[(2-butanoylphenyl)sulfamoyl]phenyl] 2,2-dimethylpropanoate
SMILESCCCC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1
InChIInChI=1S/C21H25NO5S/c1-5-8-19(23)17-9-6-7-10-18(17)22-28(25,26)16-13-11-15(12-14-16)27-20(24)21(2,3)4/h6-7,9-14,22H,5,8H2,1-4H3
InChIKeyCPJZBAKYBNKFMF-UHFFFAOYSA-N
MW403.50 g/mol
LogP4.42
Rot. Bonds7

About [4-[(2-butanoylphenyl)sulfamoyl]phenyl] 2,2-dimethylpropanoate

[4-[(2-butanoylphenyl)sulfamoyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 118202512) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is [4-[(2-butanoylphenyl)sulfamoyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[(2-butanoylphenyl)sulfamoyl]phenyl] 2,2-dimethylpropanoate
PubChem CID118202512
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name[4-[(2-butanoylphenyl)sulfamoyl]phenyl] 2,2-dimethylpropanoate
SMILESCCCC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1
InChIInChI=1S/C21H25NO5S/c1-5-8-19(23)17-9-6-7-10-18(17)22-28(25,26)16-13-11-15(12-14-16)27-20(24)21(2,3)4/h6-7,9-14,22H,5,8H2,1-4H3
InChIKeyCPJZBAKYBNKFMF-UHFFFAOYSA-N
XLogP4.42
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Sivelestat Sodium
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sivelestat sodium anhydrous
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5-(3-Carboxyphenoxy)-2-(p-tolylsulfonylamino)benzoic acid
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4-(N-(2-acetylphenyl)sulfamoyl)phenyl pivalate
CID 118202506
[4-[(2-Formylphenyl)sulfamoyl]phenyl] 2,2-dimethylpropanoate
CID 118202509
[4-[(2-Propanoylphenyl)sulfamoyl]phenyl] 2,2-dimethylpropanoate
CID 118202510
[4-[[2-(2-Hydroxyethylcarbamoyl)phenyl]sulfamoyl]phenyl] 2,2-dimethylpropanoate
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Methyl 2-{[(3-fluoro-4-methoxyphenyl)sulfonyl]amino}benzoate
CID 6473058

Frequently Asked Questions

What is the IUPAC name of [4-[(2-butanoylphenyl)sulfamoyl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[(2-butanoylphenyl)sulfamoyl]phenyl] 2,2-dimethylpropanoate (CID 118202512) is [4-[(2-butanoylphenyl)sulfamoyl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[(2-butanoylphenyl)sulfamoyl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[(2-butanoylphenyl)sulfamoyl]phenyl] 2,2-dimethylpropanoate is CCCC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1.
What is the InChIKey of [4-[(2-butanoylphenyl)sulfamoyl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is CPJZBAKYBNKFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-5-8-19(23)17-9-6-7-10-18(17)22-28(25,26)16-13-11-15(12-14-16)27-20(24)21(2,3)4/h6-7,9-14,22H,5,8H2,1-4H3.
What are the key properties of [4-[(2-butanoylphenyl)sulfamoyl]phenyl] 2,2-dimethylpropanoate?
[4-[(2-butanoylphenyl)sulfamoyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 403.50 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-butanoylphenyl)sulfamoyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 118202512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).