(4-acetylphenyl) 2-[methyl(methylsulfonyl)amino]benzoate

C17H17NO5S — CID 18152012

IUPAC(4-acetylphenyl) 2-[methyl(methylsulfonyl)amino]benzoate
SMILESCC(=O)c1ccc(OC(=O)c2ccccc2N(C)S(C)(=O)=O)cc1
InChIInChI=1S/C17H17NO5S/c1-12(19)13-8-10-14(11-9-13)23-17(20)15-6-4-5-7-16(15)18(2)24(3,21)22/h4-11H,1-3H3
InChIKeyIIAQASRGCMCEOT-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.50
Rot. Bonds5

About (4-acetylphenyl) 2-[methyl(methylsulfonyl)amino]benzoate

(4-acetylphenyl) 2-[methyl(methylsulfonyl)amino]benzoate (PubChem CID 18152012) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is (4-acetylphenyl) 2-[methyl(methylsulfonyl)amino]benzoate.

Molecular Properties

Compound Name(4-acetylphenyl) 2-[methyl(methylsulfonyl)amino]benzoate
PubChem CID18152012
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name(4-acetylphenyl) 2-[methyl(methylsulfonyl)amino]benzoate
SMILESCC(=O)c1ccc(OC(=O)c2ccccc2N(C)S(C)(=O)=O)cc1
InChIInChI=1S/C17H17NO5S/c1-12(19)13-8-10-14(11-9-13)23-17(20)15-6-4-5-7-16(15)18(2)24(3,21)22/h4-11H,1-3H3
InChIKeyIIAQASRGCMCEOT-UHFFFAOYSA-N
XLogP2.50
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.50
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-acetylphenyl) 2-fluorobenzoate
CID 23011837
N-(2-benzoylphenyl)-N-methylmethanesulfonamide
CID 11130003
(2-chloro-5-methylphenyl) 2-[methyl(methylsulfonyl)amino]benzoate
CID 18152362
(4-acetylphenyl) 2-propoxybenzoate
CID 23011739
(4-acetylphenyl) 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
CID 2710036
phenyl 2-acetylbenzoate
CID 102060857
(4-acetylphenyl) 3-acetylbenzoate
CID 58763507
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-[methyl(methylsulfonyl)amino]benzoate
CID 18145478
2-(3-methyl-4-propan-2-ylphenoxy)ethyl 2-[methyl(methylsulfonyl)amino]benzoate
CID 18158355
bis(4-acetylphenyl) pyridine-2,6-dicarboxylate
CID 4647078
[4-(2-fluorobenzoyl)oxyphenyl] 2-fluorobenzoate
CID 579414
[2-(4-ethylanilino)-2-oxoethyl] 2-[methyl(methylsulfonyl)amino]benzoate
CID 18145462

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) 2-[methyl(methylsulfonyl)amino]benzoate?
The IUPAC name of (4-acetylphenyl) 2-[methyl(methylsulfonyl)amino]benzoate (CID 18152012) is (4-acetylphenyl) 2-[methyl(methylsulfonyl)amino]benzoate.
What is the SMILES notation for (4-acetylphenyl) 2-[methyl(methylsulfonyl)amino]benzoate?
The canonical SMILES for (4-acetylphenyl) 2-[methyl(methylsulfonyl)amino]benzoate is CC(=O)c1ccc(OC(=O)c2ccccc2N(C)S(C)(=O)=O)cc1.
What is the InChIKey of (4-acetylphenyl) 2-[methyl(methylsulfonyl)amino]benzoate?
The InChIKey is IIAQASRGCMCEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5S/c1-12(19)13-8-10-14(11-9-13)23-17(20)15-6-4-5-7-16(15)18(2)24(3,21)22/h4-11H,1-3H3.
What are the key properties of (4-acetylphenyl) 2-[methyl(methylsulfonyl)amino]benzoate?
(4-acetylphenyl) 2-[methyl(methylsulfonyl)amino]benzoate has a molecular weight of 347.39 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) 2-[methyl(methylsulfonyl)amino]benzoate is sourced from PubChem (CID 18152012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).