[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate

C21H21N3O6S — CID 24669701

IUPAC[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
SMILESCC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)Nc2ccc(CC#N)cc2)cc1
InChIInChI=1S/C21H21N3O6S/c1-15(25)17-5-9-19(10-6-17)31(28,29)24(2)13-21(27)30-14-20(26)23-18-7-3-16(4-8-18)11-12-22/h3-10H,11,13-14H2,1-2H3,(H,23,26)
InChIKeyMOSHIVGZDCNHCK-UHFFFAOYSA-N
MW443.48 g/mol
LogP1.76
Rot. Bonds9

About [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate (PubChem CID 24669701) has the molecular formula C21H21N3O6S and a molecular weight of 443.48 g/mol. Its IUPAC name is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
PubChem CID24669701
Molecular FormulaC21H21N3O6S
Molecular Weight443.48 g/mol
Exact Mass443.12
IUPAC Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
SMILESCC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)Nc2ccc(CC#N)cc2)cc1
InChIInChI=1S/C21H21N3O6S/c1-15(25)17-5-9-19(10-6-17)31(28,29)24(2)13-21(27)30-14-20(26)23-18-7-3-16(4-8-18)11-12-22/h3-10H,11,13-14H2,1-2H3,(H,23,26)
InChIKeyMOSHIVGZDCNHCK-UHFFFAOYSA-N
XLogP1.76
TPSA133.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate with MolForge

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Related Compounds

methyl 4-[[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]amino]benzoate
CID 40782403
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 40782377
N-[4-(cyanomethyl)phenyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetamide
CID 100796916
2-[4-[benzyl(methyl)sulfamoyl]phenoxy]-N-[4-(cyanomethyl)phenyl]acetamide
CID 100801141
(4-cyanophenyl)methyl 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 7870968
ethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 60731070
methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 3685152
[2-(furan-2-carbonylamino)-2-oxoethyl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 55546945
2-[(4-acetylphenyl)sulfonyl-methylamino]-N-(4-tert-butylphenyl)acetamide
CID 7919004
2-[(4-acetylphenyl)sulfonyl-methylamino]-N-(4-ethoxyphenyl)acetamide
CID 2695434
(4-fluorophenyl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 46529378
[2-(3-cyanoanilino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7848962

Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate?
The IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate (CID 24669701) is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate is CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)Nc2ccc(CC#N)cc2)cc1.
What is the InChIKey of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate?
The InChIKey is MOSHIVGZDCNHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6S/c1-15(25)17-5-9-19(10-6-17)31(28,29)24(2)13-21(27)30-14-20(26)23-18-7-3-16(4-8-18)11-12-22/h3-10H,11,13-14H2,1-2H3,(H,23,26).
What are the key properties of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate?
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate has a molecular weight of 443.48 g/mol, XLogP of 1.76, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 24669701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).