(4-propylsulfonylphenyl)methyl 3-(2-methylpropanoylamino)benzoate

C21H25NO5S — CID 2215875

IUPAC(4-propylsulfonylphenyl)methyl 3-(2-methylpropanoylamino)benzoate
SMILESCCCS(=O)(=O)c1ccc(COC(=O)c2cccc(NC(=O)C(C)C)c2)cc1
InChIInChI=1S/C21H25NO5S/c1-4-12-28(25,26)19-10-8-16(9-11-19)14-27-21(24)17-6-5-7-18(13-17)22-20(23)15(2)3/h5-11,13,15H,4,12,14H2,1-3H3,(H,22,23)
InChIKeyZUFJWUGMZFKEFE-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.82
Rot. Bonds8

About (4-propylsulfonylphenyl)methyl 3-(2-methylpropanoylamino)benzoate

(4-propylsulfonylphenyl)methyl 3-(2-methylpropanoylamino)benzoate (PubChem CID 2215875) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is (4-propylsulfonylphenyl)methyl 3-(2-methylpropanoylamino)benzoate.

Molecular Properties

Compound Name(4-propylsulfonylphenyl)methyl 3-(2-methylpropanoylamino)benzoate
PubChem CID2215875
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name(4-propylsulfonylphenyl)methyl 3-(2-methylpropanoylamino)benzoate
SMILESCCCS(=O)(=O)c1ccc(COC(=O)c2cccc(NC(=O)C(C)C)c2)cc1
InChIInChI=1S/C21H25NO5S/c1-4-12-28(25,26)19-10-8-16(9-11-19)14-27-21(24)17-6-5-7-18(13-17)22-20(23)15(2)3/h5-11,13,15H,4,12,14H2,1-3H3,(H,22,23)
InChIKeyZUFJWUGMZFKEFE-UHFFFAOYSA-N
XLogP3.82
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-propylsulfonylphenyl)methyl 3-(2-methylpropanoylamino)benzoate?
The IUPAC name of (4-propylsulfonylphenyl)methyl 3-(2-methylpropanoylamino)benzoate (CID 2215875) is (4-propylsulfonylphenyl)methyl 3-(2-methylpropanoylamino)benzoate.
What is the SMILES notation for (4-propylsulfonylphenyl)methyl 3-(2-methylpropanoylamino)benzoate?
The canonical SMILES for (4-propylsulfonylphenyl)methyl 3-(2-methylpropanoylamino)benzoate is CCCS(=O)(=O)c1ccc(COC(=O)c2cccc(NC(=O)C(C)C)c2)cc1.
What is the InChIKey of (4-propylsulfonylphenyl)methyl 3-(2-methylpropanoylamino)benzoate?
The InChIKey is ZUFJWUGMZFKEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-4-12-28(25,26)19-10-8-16(9-11-19)14-27-21(24)17-6-5-7-18(13-17)22-20(23)15(2)3/h5-11,13,15H,4,12,14H2,1-3H3,(H,22,23).
What are the key properties of (4-propylsulfonylphenyl)methyl 3-(2-methylpropanoylamino)benzoate?
(4-propylsulfonylphenyl)methyl 3-(2-methylpropanoylamino)benzoate has a molecular weight of 403.50 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propylsulfonylphenyl)methyl 3-(2-methylpropanoylamino)benzoate is sourced from PubChem (CID 2215875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).