[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate

C21H32N2O5S — CID 7397883

IUPAC[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
SMILESCc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)N(CC(C)C)CC(C)C)cc1
InChIInChI=1S/C21H32N2O5S/c1-16(2)13-23(14-17(3)4)20(24)15-28-21(25)12-22-29(26,27)11-10-19-8-6-18(5)7-9-19/h6-11,16-17,22H,12-15H2,1-5H3/b11-10+
InChIKeyVLJLZSBWUZREPK-ZHACJKMWSA-N
MW424.56 g/mol
LogP2.57
Rot. Bonds11

About [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate

[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate (PubChem CID 7397883) has the molecular formula C21H32N2O5S and a molecular weight of 424.56 g/mol. Its IUPAC name is [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate.

Molecular Properties

Compound Name[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
PubChem CID7397883
Molecular FormulaC21H32N2O5S
Molecular Weight424.56 g/mol
Exact Mass424.20
IUPAC Name[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
SMILESCc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)N(CC(C)C)CC(C)C)cc1
InChIInChI=1S/C21H32N2O5S/c1-16(2)13-23(14-17(3)4)20(24)15-28-21(25)12-22-29(26,27)11-10-19-8-6-18(5)7-9-19/h6-11,16-17,22H,12-15H2,1-5H3/b11-10+
InChIKeyVLJLZSBWUZREPK-ZHACJKMWSA-N
XLogP2.57
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloroprop-2-enyl 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
CID 27278992
phenacyl 2-[2-(4-methylphenyl)ethenylsulfonylamino]acetate
CID 71954263
ethyl 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]acetate
CID 54921365
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
CID 9292555
(2-morpholin-4-yl-2-oxoethyl) 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
CID 7397934
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-[2-(4-methylphenyl)ethenylsulfonylamino]acetate
CID 71954285
[1-(4-methylanilino)-1-oxopropan-2-yl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
CID 18205951
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
CID 7397894
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
CID 6218252
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
CID 18276091
[2-(2-acetylanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
CID 18281560
[2-oxo-2-(propan-2-ylamino)ethyl] 3-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]propanoate
CID 9066476

Frequently Asked Questions

What is the IUPAC name of [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate?
The IUPAC name of [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate (CID 7397883) is [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate.
What is the SMILES notation for [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate?
The canonical SMILES for [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate is Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)N(CC(C)C)CC(C)C)cc1.
What is the InChIKey of [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate?
The InChIKey is VLJLZSBWUZREPK-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H32N2O5S/c1-16(2)13-23(14-17(3)4)20(24)15-28-21(25)12-22-29(26,27)11-10-19-8-6-18(5)7-9-19/h6-11,16-17,22H,12-15H2,1-5H3/b11-10+.
What are the key properties of [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate?
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate has a molecular weight of 424.56 g/mol, XLogP of 2.57, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate is sourced from PubChem (CID 7397883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).