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

C19H18F3NO5S — CID 24669709

IUPAC[4-(trifluoromethyl)phenyl]methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
SMILESCC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)OCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C19H18F3NO5S/c1-13(24)15-5-9-17(10-6-15)29(26,27)23(2)11-18(25)28-12-14-3-7-16(8-4-14)19(20,21)22/h3-10H,11-12H2,1-2H3
InChIKeyDEUGLANDIUROQL-UHFFFAOYSA-N
MW429.42 g/mol
LogP3.27
Rot. Bonds7

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

[4-(trifluoromethyl)phenyl]methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate (PubChem CID 24669709) has the molecular formula C19H18F3NO5S and a molecular weight of 429.42 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl]methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl]methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
PubChem CID24669709
Molecular FormulaC19H18F3NO5S
Molecular Weight429.42 g/mol
Exact Mass429.09
IUPAC Name[4-(trifluoromethyl)phenyl]methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
SMILESCC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)OCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C19H18F3NO5S/c1-13(24)15-5-9-17(10-6-15)29(26,27)23(2)11-18(25)28-12-14-3-7-16(8-4-14)19(20,21)22/h3-10H,11-12H2,1-2H3
InChIKeyDEUGLANDIUROQL-UHFFFAOYSA-N
XLogP3.27
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(trifluoromethyl)phenyl]methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 27014370
(4-fluorophenyl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 46529378
ethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 60731070
methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 3685152
2-phenylethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 55539189
4-chloro-N-methyl-N-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
CID 58597499
(4-fluorophenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 24650509
N-methyl-4-[[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzamide
CID 26542056
(4-methoxyphenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 24650561
4-acetyl-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 115776811
(4-cyanophenyl)methyl 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 7870968
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 30824444

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl]methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate?
The IUPAC name of [4-(trifluoromethyl)phenyl]methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate (CID 24669709) is [4-(trifluoromethyl)phenyl]methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl]methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for [4-(trifluoromethyl)phenyl]methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate is CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)OCc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [4-(trifluoromethyl)phenyl]methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate?
The InChIKey is DEUGLANDIUROQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO5S/c1-13(24)15-5-9-17(10-6-15)29(26,27)23(2)11-18(25)28-12-14-3-7-16(8-4-14)19(20,21)22/h3-10H,11-12H2,1-2H3.
What are the key properties of [4-(trifluoromethyl)phenyl]methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate?
[4-(trifluoromethyl)phenyl]methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate has a molecular weight of 429.42 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl]methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 24669709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).