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

C19H21NO5S — CID 55539189

IUPAC2-phenylethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
SMILESCC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)OCCc2ccccc2)cc1
InChIInChI=1S/C19H21NO5S/c1-15(21)17-8-10-18(11-9-17)26(23,24)20(2)14-19(22)25-13-12-16-6-4-3-5-7-16/h3-11H,12-14H2,1-2H3
InChIKeyDURIIWSGBBVENM-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.30
Rot. Bonds8

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

2-phenylethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate (PubChem CID 55539189) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-phenylethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name2-phenylethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
PubChem CID55539189
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name2-phenylethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
SMILESCC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)OCCc2ccccc2)cc1
InChIInChI=1S/C19H21NO5S/c1-15(21)17-8-10-18(11-9-17)26(23,24)20(2)14-19(22)25-13-12-16-6-4-3-5-7-16/h3-11H,12-14H2,1-2H3
InChIKeyDURIIWSGBBVENM-UHFFFAOYSA-N
XLogP2.30
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 60731070
methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 3685152
(4-fluorophenyl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 46529378
2-[(4-acetylphenyl)sulfonyl-methylamino]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 2695427
3-pyridin-4-ylpropyl 2-[benzenesulfonyl(methyl)amino]acetate
CID 60554600
(4-propoxyphenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 36569460
[4-(trifluoromethyl)phenyl]methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 24669709
[2-(furan-2-carbonylamino)-2-oxoethyl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 55546945
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 30824444
(4-methoxyphenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 24650561
4-acetyl-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 115776811
[2-oxo-2-(2-phenylethylamino)ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 2386619

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate?
The IUPAC name of 2-phenylethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate (CID 55539189) is 2-phenylethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for 2-phenylethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for 2-phenylethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate is CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)OCCc2ccccc2)cc1.
What is the InChIKey of 2-phenylethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate?
The InChIKey is DURIIWSGBBVENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-15(21)17-8-10-18(11-9-17)26(23,24)20(2)14-19(22)25-13-12-16-6-4-3-5-7-16/h3-11H,12-14H2,1-2H3.
What are the key properties of 2-phenylethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate?
2-phenylethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate has a molecular weight of 375.45 g/mol, XLogP of 2.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 55539189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).