[4-acetyl-2-[benzyl(methylsulfonyl)amino]phenyl] acetate

C18H19NO5S — CID 23434694

IUPAC[4-acetyl-2-[benzyl(methylsulfonyl)amino]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(C)=O)cc1N(Cc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C18H19NO5S/c1-13(20)16-9-10-18(24-14(2)21)17(11-16)19(25(3,22)23)12-15-7-5-4-6-8-15/h4-11H,12H2,1-3H3
InChIKeyIPRGNJHMPIDVAD-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.78
Rot. Bonds6

About [4-acetyl-2-[benzyl(methylsulfonyl)amino]phenyl] acetate

[4-acetyl-2-[benzyl(methylsulfonyl)amino]phenyl] acetate (PubChem CID 23434694) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is [4-acetyl-2-[benzyl(methylsulfonyl)amino]phenyl] acetate.

Molecular Properties

Compound Name[4-acetyl-2-[benzyl(methylsulfonyl)amino]phenyl] acetate
PubChem CID23434694
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name[4-acetyl-2-[benzyl(methylsulfonyl)amino]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(C)=O)cc1N(Cc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C18H19NO5S/c1-13(20)16-9-10-18(24-14(2)21)17(11-16)19(25(3,22)23)12-15-7-5-4-6-8-15/h4-11H,12H2,1-3H3
InChIKeyIPRGNJHMPIDVAD-UHFFFAOYSA-N
XLogP2.78
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-acetylphenyl)-2-[benzyl(methylsulfonyl)amino]benzamide
CID 1361093
N-benzyl-N-(2-methoxyphenyl)methanesulfonamide
CID 6459309
2-[benzyl(methylsulfonyl)amino]-N-(3,4-dimethoxyphenyl)benzamide
CID 1107755
1-[3-[benzyl(methyl)amino]-4-chlorophenyl]ethanone
CID 82535424
4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-methylbenzamide
CID 53287155
N-benzyl-N-phenylmethanesulfonamide;ethane
CID 142134956
4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-propan-2-ylbenzamide
CID 53287187
N-[(4-acetylphenyl)methyl]-N-(benzenesulfonyl)benzenesulfonamide
CID 135065997
2-[benzyl(methylsulfonyl)amino]-4,5-dimethoxy-N-(pyridin-4-ylmethyl)benzamide
CID 30150736
2-[benzyl(methylsulfonyl)amino]-N-phenylbenzamide
CID 1106248
2-[benzyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 132678646
2-[benzyl(methylsulfonyl)amino]-N-(3,4-dimethylphenyl)benzamide
CID 1106259

Frequently Asked Questions

What is the IUPAC name of [4-acetyl-2-[benzyl(methylsulfonyl)amino]phenyl] acetate?
The IUPAC name of [4-acetyl-2-[benzyl(methylsulfonyl)amino]phenyl] acetate (CID 23434694) is [4-acetyl-2-[benzyl(methylsulfonyl)amino]phenyl] acetate.
What is the SMILES notation for [4-acetyl-2-[benzyl(methylsulfonyl)amino]phenyl] acetate?
The canonical SMILES for [4-acetyl-2-[benzyl(methylsulfonyl)amino]phenyl] acetate is CC(=O)Oc1ccc(C(C)=O)cc1N(Cc1ccccc1)S(C)(=O)=O.
What is the InChIKey of [4-acetyl-2-[benzyl(methylsulfonyl)amino]phenyl] acetate?
The InChIKey is IPRGNJHMPIDVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-13(20)16-9-10-18(24-14(2)21)17(11-16)19(25(3,22)23)12-15-7-5-4-6-8-15/h4-11H,12H2,1-3H3.
What are the key properties of [4-acetyl-2-[benzyl(methylsulfonyl)amino]phenyl] acetate?
[4-acetyl-2-[benzyl(methylsulfonyl)amino]phenyl] acetate has a molecular weight of 361.42 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyl-2-[benzyl(methylsulfonyl)amino]phenyl] acetate is sourced from PubChem (CID 23434694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).