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

C18H18FNO5S — CID 46529378

IUPAC(4-fluorophenyl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
SMILESCC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)OCc2ccc(F)cc2)cc1
InChIInChI=1S/C18H18FNO5S/c1-13(21)15-5-9-17(10-6-15)26(23,24)20(2)11-18(22)25-12-14-3-7-16(19)8-4-14/h3-10H,11-12H2,1-2H3
InChIKeyHEYHOXFWKRITDD-UHFFFAOYSA-N
MW379.41 g/mol
LogP2.39
Rot. Bonds7

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

(4-fluorophenyl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate (PubChem CID 46529378) has the molecular formula C18H18FNO5S and a molecular weight of 379.41 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
PubChem CID46529378
Molecular FormulaC18H18FNO5S
Molecular Weight379.41 g/mol
Exact Mass379.09
IUPAC Name(4-fluorophenyl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
SMILESCC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)OCc2ccc(F)cc2)cc1
InChIInChI=1S/C18H18FNO5S/c1-13(21)15-5-9-17(10-6-15)26(23,24)20(2)11-18(22)25-12-14-3-7-16(19)8-4-14/h3-10H,11-12H2,1-2H3
InChIKeyHEYHOXFWKRITDD-UHFFFAOYSA-N
XLogP2.39
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(trifluoromethyl)phenyl]methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 24669709
(4-fluorophenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 24650509
ethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 60731070
(3-bromophenyl)methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 55312041
methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 3685152
(2,6-dichlorophenyl)methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7848916
2-phenylethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 55539189
[2-(4-fluorophenyl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 3409640
[4-(trifluoromethyl)phenyl]methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 27014370
(2-nitrophenyl)methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7848591
[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 42983127
(4-methoxyphenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 24650561

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate?
The IUPAC name of (4-fluorophenyl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate (CID 46529378) is (4-fluorophenyl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for (4-fluorophenyl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for (4-fluorophenyl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate is CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)OCc2ccc(F)cc2)cc1.
What is the InChIKey of (4-fluorophenyl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate?
The InChIKey is HEYHOXFWKRITDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO5S/c1-13(21)15-5-9-17(10-6-15)26(23,24)20(2)11-18(22)25-12-14-3-7-16(19)8-4-14/h3-10H,11-12H2,1-2H3.
What are the key properties of (4-fluorophenyl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate?
(4-fluorophenyl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate has a molecular weight of 379.41 g/mol, XLogP of 2.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 46529378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).