(4-propylsulfonylphenyl)methyl 4-acetamidobenzoate

C19H21NO5S — CID 1300264

IUPAC(4-propylsulfonylphenyl)methyl 4-acetamidobenzoate
SMILESCCCS(=O)(=O)c1ccc(COC(=O)c2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C19H21NO5S/c1-3-12-26(23,24)18-10-4-15(5-11-18)13-25-19(22)16-6-8-17(9-7-16)20-14(2)21/h4-11H,3,12-13H2,1-2H3,(H,20,21)
InChIKeyOHGZDKKIIPFJIW-UHFFFAOYSA-N
MW375.45 g/mol
LogP3.19
Rot. Bonds7

About (4-propylsulfonylphenyl)methyl 4-acetamidobenzoate

(4-propylsulfonylphenyl)methyl 4-acetamidobenzoate (PubChem CID 1300264) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is (4-propylsulfonylphenyl)methyl 4-acetamidobenzoate.

Molecular Properties

Compound Name(4-propylsulfonylphenyl)methyl 4-acetamidobenzoate
PubChem CID1300264
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name(4-propylsulfonylphenyl)methyl 4-acetamidobenzoate
SMILESCCCS(=O)(=O)c1ccc(COC(=O)c2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C19H21NO5S/c1-3-12-26(23,24)18-10-4-15(5-11-18)13-25-19(22)16-6-8-17(9-7-16)20-14(2)21/h4-11H,3,12-13H2,1-2H3,(H,20,21)
InChIKeyOHGZDKKIIPFJIW-UHFFFAOYSA-N
XLogP3.19
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-propylsulfonylphenyl)methyl 4-acetamidobenzoate?
The IUPAC name of (4-propylsulfonylphenyl)methyl 4-acetamidobenzoate (CID 1300264) is (4-propylsulfonylphenyl)methyl 4-acetamidobenzoate.
What is the SMILES notation for (4-propylsulfonylphenyl)methyl 4-acetamidobenzoate?
The canonical SMILES for (4-propylsulfonylphenyl)methyl 4-acetamidobenzoate is CCCS(=O)(=O)c1ccc(COC(=O)c2ccc(NC(C)=O)cc2)cc1.
What is the InChIKey of (4-propylsulfonylphenyl)methyl 4-acetamidobenzoate?
The InChIKey is OHGZDKKIIPFJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-3-12-26(23,24)18-10-4-15(5-11-18)13-25-19(22)16-6-8-17(9-7-16)20-14(2)21/h4-11H,3,12-13H2,1-2H3,(H,20,21).
What are the key properties of (4-propylsulfonylphenyl)methyl 4-acetamidobenzoate?
(4-propylsulfonylphenyl)methyl 4-acetamidobenzoate has a molecular weight of 375.45 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propylsulfonylphenyl)methyl 4-acetamidobenzoate is sourced from PubChem (CID 1300264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).