[2-(2-acetylanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate

C21H22N2O6S — CID 18281560

IUPAC[2-(2-acetylanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
SMILESCC(=O)c1ccccc1NC(=O)COC(=O)CNS(=O)(=O)/C=C/c1ccc(C)cc1
InChIInChI=1S/C21H22N2O6S/c1-15-7-9-17(10-8-15)11-12-30(27,28)22-13-21(26)29-14-20(25)23-19-6-4-3-5-18(19)16(2)24/h3-12,22H,13-14H2,1-2H3,(H,23,25)/b12-11+
InChIKeyWOYZGASVFQWNSR-VAWYXSNFSA-N
MW430.48 g/mol
LogP2.27
Rot. Bonds9

About [2-(2-acetylanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate

[2-(2-acetylanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate (PubChem CID 18281560) has the molecular formula C21H22N2O6S and a molecular weight of 430.48 g/mol. Its IUPAC name is [2-(2-acetylanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate.

Molecular Properties

Compound Name[2-(2-acetylanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
PubChem CID18281560
Molecular FormulaC21H22N2O6S
Molecular Weight430.48 g/mol
Exact Mass430.12
IUPAC Name[2-(2-acetylanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
SMILESCC(=O)c1ccccc1NC(=O)COC(=O)CNS(=O)(=O)/C=C/c1ccc(C)cc1
InChIInChI=1S/C21H22N2O6S/c1-15-7-9-17(10-8-15)11-12-30(27,28)22-13-21(26)29-14-20(25)23-19-6-4-3-5-18(19)16(2)24/h3-12,22H,13-14H2,1-2H3,(H,23,25)/b12-11+
InChIKeyWOYZGASVFQWNSR-VAWYXSNFSA-N
XLogP2.27
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(2-acetylanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate with MolForge

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 7826957
[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 42460546
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
CID 18276091
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[2-(4-methylphenyl)ethenylsulfonylamino]acetate
CID 71954271
phenacyl 2-[2-(4-methylphenyl)ethenylsulfonylamino]acetate
CID 71954263
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-[2-(4-methylphenyl)ethenylsulfonylamino]acetate
CID 71954285
2-chloroprop-2-enyl 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
CID 27278992
N-benzyl-2-[[2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetyl]amino]benzamide
CID 24676587
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
CID 6217866
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[2-(4-methylphenyl)ethenylsulfonylamino]acetate
CID 4847149
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 2545965
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2-phenylethenylsulfonylamino)acetate
CID 3286515

Frequently Asked Questions

What is the IUPAC name of [2-(2-acetylanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate?
The IUPAC name of [2-(2-acetylanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate (CID 18281560) is [2-(2-acetylanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate.
What is the SMILES notation for [2-(2-acetylanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate?
The canonical SMILES for [2-(2-acetylanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate is CC(=O)c1ccccc1NC(=O)COC(=O)CNS(=O)(=O)/C=C/c1ccc(C)cc1.
What is the InChIKey of [2-(2-acetylanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate?
The InChIKey is WOYZGASVFQWNSR-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H22N2O6S/c1-15-7-9-17(10-8-15)11-12-30(27,28)22-13-21(26)29-14-20(25)23-19-6-4-3-5-18(19)16(2)24/h3-12,22H,13-14H2,1-2H3,(H,23,25)/b12-11+.
What are the key properties of [2-(2-acetylanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate?
[2-(2-acetylanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate has a molecular weight of 430.48 g/mol, XLogP of 2.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-acetylanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate is sourced from PubChem (CID 18281560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).