[4-[acetyl(benzenesulfonyl)amino]-3-methylphenyl] acetate

C17H17NO5S — CID 6462491

IUPAC[4-[acetyl(benzenesulfonyl)amino]-3-methylphenyl] acetate
SMILESCC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C17H17NO5S/c1-12-11-15(23-14(3)20)9-10-17(12)18(13(2)19)24(21,22)16-7-5-4-6-8-16/h4-11H,1-3H3
InChIKeyVCOVCZLURGNSHP-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.66
Rot. Bonds4

About [4-[acetyl(benzenesulfonyl)amino]-3-methylphenyl] acetate

[4-[acetyl(benzenesulfonyl)amino]-3-methylphenyl] acetate (PubChem CID 6462491) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is [4-[acetyl(benzenesulfonyl)amino]-3-methylphenyl] acetate.

Molecular Properties

Compound Name[4-[acetyl(benzenesulfonyl)amino]-3-methylphenyl] acetate
PubChem CID6462491
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name[4-[acetyl(benzenesulfonyl)amino]-3-methylphenyl] acetate
SMILESCC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C17H17NO5S/c1-12-11-15(23-14(3)20)9-10-17(12)18(13(2)19)24(21,22)16-7-5-4-6-8-16/h4-11H,1-3H3
InChIKeyVCOVCZLURGNSHP-UHFFFAOYSA-N
XLogP2.66
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.66
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

[4-[acetyl(benzenesulfonyl)amino]-2,3,6-trichlorophenyl] acetate
CID 1381610
N-[4-[acetyl(benzenesulfonyl)amino]-2,3,5-trichlorophenyl]-N-(benzenesulfonyl)acetamide
CID 5117636
[4-[acetyl(benzenesulfonyl)amino]-2-(4-methylphenyl)sulfonylphenyl] acetate
CID 5117631
[4-[cyclohexanecarbonyl-(4-methylphenyl)sulfonylamino]-3-methylphenyl] cyclohexanecarboxylate
CID 4856197
lithium;hydride;phenyl acetate
CID 173276859
triphenylen-2-yl acetate;hydrochloride
CID 142787711
N-(benzenesulfonyl)-2-(4-chloro-3-methylphenoxy)-N-phenylacetamide
CID 19217409
N-(benzenesulfonyl)-2-(4-bromo-3-methylphenoxy)-N-(4-ethoxyphenyl)acetamide
CID 19217988
N-(benzenesulfonyl)-2-(4-chloro-3-methylphenoxy)-N-(2,5-dimethylphenyl)acetamide
CID 19217425
N-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)acetamide
CID 19210283
N-(benzenesulfonyl)-N-(2,5-dimethylphenyl)-2-(4-phenylphenoxy)acetamide
CID 19217899
[3-[[acetyl(benzyl)amino]methyl]-4-hydroxyphenyl] acetate
CID 165350406

Frequently Asked Questions

What is the IUPAC name of [4-[acetyl(benzenesulfonyl)amino]-3-methylphenyl] acetate?
The IUPAC name of [4-[acetyl(benzenesulfonyl)amino]-3-methylphenyl] acetate (CID 6462491) is [4-[acetyl(benzenesulfonyl)amino]-3-methylphenyl] acetate.
What is the SMILES notation for [4-[acetyl(benzenesulfonyl)amino]-3-methylphenyl] acetate?
The canonical SMILES for [4-[acetyl(benzenesulfonyl)amino]-3-methylphenyl] acetate is CC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2ccccc2)c(C)c1.
What is the InChIKey of [4-[acetyl(benzenesulfonyl)amino]-3-methylphenyl] acetate?
The InChIKey is VCOVCZLURGNSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5S/c1-12-11-15(23-14(3)20)9-10-17(12)18(13(2)19)24(21,22)16-7-5-4-6-8-16/h4-11H,1-3H3.
What are the key properties of [4-[acetyl(benzenesulfonyl)amino]-3-methylphenyl] acetate?
[4-[acetyl(benzenesulfonyl)amino]-3-methylphenyl] acetate has a molecular weight of 347.39 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[acetyl(benzenesulfonyl)amino]-3-methylphenyl] acetate is sourced from PubChem (CID 6462491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).