[4-[acetyl(benzenesulfonyl)amino]-2-(4-methylphenyl)sulfonylphenyl] acetate

C23H21NO7S2 — CID 5117631

IUPAC[4-[acetyl(benzenesulfonyl)amino]-2-(4-methylphenyl)sulfonylphenyl] acetate
SMILESCC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2ccccc2)cc1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H21NO7S2/c1-16-9-12-20(13-10-16)32(27,28)23-15-19(11-14-22(23)31-18(3)26)24(17(2)25)33(29,30)21-7-5-4-6-8-21/h4-15H,1-3H3
InChIKeyPYMIAODQUQVMLG-UHFFFAOYSA-N
MW487.56 g/mol
LogP3.49
Rot. Bonds6

About [4-[acetyl(benzenesulfonyl)amino]-2-(4-methylphenyl)sulfonylphenyl] acetate

[4-[acetyl(benzenesulfonyl)amino]-2-(4-methylphenyl)sulfonylphenyl] acetate (PubChem CID 5117631) has the molecular formula C23H21NO7S2 and a molecular weight of 487.56 g/mol. Its IUPAC name is [4-[acetyl(benzenesulfonyl)amino]-2-(4-methylphenyl)sulfonylphenyl] acetate.

Molecular Properties

Compound Name[4-[acetyl(benzenesulfonyl)amino]-2-(4-methylphenyl)sulfonylphenyl] acetate
PubChem CID5117631
Molecular FormulaC23H21NO7S2
Molecular Weight487.56 g/mol
Exact Mass487.08
IUPAC Name[4-[acetyl(benzenesulfonyl)amino]-2-(4-methylphenyl)sulfonylphenyl] acetate
SMILESCC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2ccccc2)cc1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H21NO7S2/c1-16-9-12-20(13-10-16)32(27,28)23-15-19(11-14-22(23)31-18(3)26)24(17(2)25)33(29,30)21-7-5-4-6-8-21/h4-15H,1-3H3
InChIKeyPYMIAODQUQVMLG-UHFFFAOYSA-N
XLogP3.49
TPSA114.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)acetamide
CID 19210283
[4-[acetyl(benzenesulfonyl)amino]-3-methylphenyl] acetate
CID 6462491
1-(benzenesulfonyl)-2-(4-methylphenyl)sulfonylbenzene
CID 176904491
N-(4-chlorophenyl)sulfonyl-N-(3-methylphenyl)acetamide
CID 872481
2-methoxy-N-(4-methylphenyl)-N-(4-methylphenyl)sulfonylbenzamide
CID 1322535
[4-[acetyl(benzenesulfonyl)amino]-2,3,6-trichlorophenyl] acetate
CID 1381610
3-methyl-N-(4-methylphenyl)sulfonyl-N-phenylbut-2-enamide
CID 19210572
N-(benzenesulfonyl)-2-(4-methylphenoxy)-N-(4-methylphenyl)acetamide
CID 19212675
N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-2-phenoxyacetamide
CID 19212618
N-(benzenesulfonyl)-N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 19210790
N-(benzenesulfonyl)-2-(3,5-dimethylphenoxy)-N-(4-methylphenyl)acetamide
CID 19217513
N-(4-methylphenyl)sulfonyl-N-(2,2,4-trimethyl-1H-quinolin-6-yl)acetamide
CID 59375216

Frequently Asked Questions

What is the IUPAC name of [4-[acetyl(benzenesulfonyl)amino]-2-(4-methylphenyl)sulfonylphenyl] acetate?
The IUPAC name of [4-[acetyl(benzenesulfonyl)amino]-2-(4-methylphenyl)sulfonylphenyl] acetate (CID 5117631) is [4-[acetyl(benzenesulfonyl)amino]-2-(4-methylphenyl)sulfonylphenyl] acetate.
What is the SMILES notation for [4-[acetyl(benzenesulfonyl)amino]-2-(4-methylphenyl)sulfonylphenyl] acetate?
The canonical SMILES for [4-[acetyl(benzenesulfonyl)amino]-2-(4-methylphenyl)sulfonylphenyl] acetate is CC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2ccccc2)cc1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [4-[acetyl(benzenesulfonyl)amino]-2-(4-methylphenyl)sulfonylphenyl] acetate?
The InChIKey is PYMIAODQUQVMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO7S2/c1-16-9-12-20(13-10-16)32(27,28)23-15-19(11-14-22(23)31-18(3)26)24(17(2)25)33(29,30)21-7-5-4-6-8-21/h4-15H,1-3H3.
What are the key properties of [4-[acetyl(benzenesulfonyl)amino]-2-(4-methylphenyl)sulfonylphenyl] acetate?
[4-[acetyl(benzenesulfonyl)amino]-2-(4-methylphenyl)sulfonylphenyl] acetate has a molecular weight of 487.56 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[acetyl(benzenesulfonyl)amino]-2-(4-methylphenyl)sulfonylphenyl] acetate is sourced from PubChem (CID 5117631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).