(4-fluorophenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate

C17H16FNO5S — CID 24650509

IUPAC(4-fluorophenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
SMILESCC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)Oc2ccc(F)cc2)cc1
InChIInChI=1S/C17H16FNO5S/c1-12(20)13-3-9-16(10-4-13)25(22,23)19(2)11-17(21)24-15-7-5-14(18)6-8-15/h3-10H,11H2,1-2H3
InChIKeyMCWVOVSDSGQLJH-UHFFFAOYSA-N
MW365.38 g/mol
LogP2.25
Rot. Bonds6

About (4-fluorophenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate

(4-fluorophenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate (PubChem CID 24650509) has the molecular formula C17H16FNO5S and a molecular weight of 365.38 g/mol. Its IUPAC name is (4-fluorophenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name(4-fluorophenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
PubChem CID24650509
Molecular FormulaC17H16FNO5S
Molecular Weight365.38 g/mol
Exact Mass365.07
IUPAC Name(4-fluorophenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
SMILESCC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)Oc2ccc(F)cc2)cc1
InChIInChI=1S/C17H16FNO5S/c1-12(20)13-3-9-16(10-4-13)25(22,23)19(2)11-17(21)24-15-7-5-14(18)6-8-15/h3-10H,11H2,1-2H3
InChIKeyMCWVOVSDSGQLJH-UHFFFAOYSA-N
XLogP2.25
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 52.25
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-methoxyphenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 24650561
(4-propoxyphenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 36569460
(4-fluorophenyl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 46529378
methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 3685152
ethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 60731070
4-acetyl-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 115776811
(2,3,6-trimethylphenyl) 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 26880283
[2-(4-fluorophenyl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 3409640
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7848755
phenyl 2-[(4-bromophenyl)sulfonyl-methylamino]acetate
CID 38886752
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 8635365
2-phenylethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 55539189

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate?
The IUPAC name of (4-fluorophenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate (CID 24650509) is (4-fluorophenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for (4-fluorophenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for (4-fluorophenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate is CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)Oc2ccc(F)cc2)cc1.
What is the InChIKey of (4-fluorophenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate?
The InChIKey is MCWVOVSDSGQLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO5S/c1-12(20)13-3-9-16(10-4-13)25(22,23)19(2)11-17(21)24-15-7-5-14(18)6-8-15/h3-10H,11H2,1-2H3.
What are the key properties of (4-fluorophenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate?
(4-fluorophenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate has a molecular weight of 365.38 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 24650509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).