[2-oxo-2-(propan-2-ylamino)ethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate

C20H22N2O5S — CID 2570571

IUPAC[2-oxo-2-(propan-2-ylamino)ethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate
SMILESCC(C)NC(=O)COC(=O)c1cccc(NS(=O)(=O)/C=C/c2ccccc2)c1
InChIInChI=1S/C20H22N2O5S/c1-15(2)21-19(23)14-27-20(24)17-9-6-10-18(13-17)22-28(25,26)12-11-16-7-4-3-5-8-16/h3-13,15,22H,14H2,1-2H3,(H,21,23)/b12-11+
InChIKeySDKFYSQBOZTQJF-VAWYXSNFSA-N
MW402.47 g/mol
LogP2.78
Rot. Bonds8

About [2-oxo-2-(propan-2-ylamino)ethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate

[2-oxo-2-(propan-2-ylamino)ethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate (PubChem CID 2570571) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylamino)ethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylamino)ethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate
PubChem CID2570571
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name[2-oxo-2-(propan-2-ylamino)ethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate
SMILESCC(C)NC(=O)COC(=O)c1cccc(NS(=O)(=O)/C=C/c2ccccc2)c1
InChIInChI=1S/C20H22N2O5S/c1-15(2)21-19(23)14-27-20(24)17-9-6-10-18(13-17)22-28(25,26)12-11-16-7-4-3-5-8-16/h3-13,15,22H,14H2,1-2H3,(H,21,23)/b12-11+
InChIKeySDKFYSQBOZTQJF-VAWYXSNFSA-N
XLogP2.78
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-(propan-2-ylamino)ethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate with MolForge

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Related Compounds

[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate
CID 6160338
[2-(1-adamantylamino)-2-oxoethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate
CID 6245621
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(benzenesulfonamido)benzoate
CID 7247748
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(benzenesulfonamido)benzoate
CID 7247756
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 3-(benzenesulfonamido)benzoate
CID 7247757
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(propylsulfonylamino)benzoate
CID 55553637
[2-oxo-2-(propan-2-ylamino)ethyl] 3-chlorobenzoate
CID 2503816
(2-amino-2-oxoethyl) 3-(benzenesulfonamido)benzoate
CID 7249323
[2-oxo-2-(propan-2-ylamino)ethyl] 3-(benzylsulfamoyl)benzoate
CID 2431315
methyl 3-[3-[[(E)-2-phenylethenyl]sulfonylamino]phenyl]prop-2-enoate
CID 67019599
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(2-phenylethenylsulfonylamino)benzoate
CID 4840837
3-[3-[[(E)-2-phenylethenyl]sulfonylamino]phenyl]propyl acetate
CID 75524808

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate?
The IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate (CID 2570571) is [2-oxo-2-(propan-2-ylamino)ethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylamino)ethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate?
The canonical SMILES for [2-oxo-2-(propan-2-ylamino)ethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate is CC(C)NC(=O)COC(=O)c1cccc(NS(=O)(=O)/C=C/c2ccccc2)c1.
What is the InChIKey of [2-oxo-2-(propan-2-ylamino)ethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate?
The InChIKey is SDKFYSQBOZTQJF-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-15(2)21-19(23)14-27-20(24)17-9-6-10-18(13-17)22-28(25,26)12-11-16-7-4-3-5-8-16/h3-13,15,22H,14H2,1-2H3,(H,21,23)/b12-11+.
What are the key properties of [2-oxo-2-(propan-2-ylamino)ethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate?
[2-oxo-2-(propan-2-ylamino)ethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate has a molecular weight of 402.47 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylamino)ethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate is sourced from PubChem (CID 2570571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).