[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate

C25H24N4O5S — CID 16599858

IUPAC[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
SMILESCc1c(C#N)c(NC(=O)COC(=O)CNS(=O)(=O)/C=C/c2ccccc2)n(-c2ccccc2)c1C
InChIInChI=1S/C25H24N4O5S/c1-18-19(2)29(21-11-7-4-8-12-21)25(22(18)15-26)28-23(30)17-34-24(31)16-27-35(32,33)14-13-20-9-5-3-6-10-20/h3-14,27H,16-17H2,1-2H3,(H,28,30)/b14-13+
InChIKeyHWDHTSBAFHQXOQ-BUHFOSPRSA-N
MW492.56 g/mol
LogP3.04
Rot. Bonds9

About [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate

[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate (PubChem CID 16599858) has the molecular formula C25H24N4O5S and a molecular weight of 492.56 g/mol. Its IUPAC name is [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate.

Molecular Properties

Compound Name[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
PubChem CID16599858
Molecular FormulaC25H24N4O5S
Molecular Weight492.56 g/mol
Exact Mass492.15
IUPAC Name[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
SMILESCc1c(C#N)c(NC(=O)COC(=O)CNS(=O)(=O)/C=C/c2ccccc2)n(-c2ccccc2)c1C
InChIInChI=1S/C25H24N4O5S/c1-18-19(2)29(21-11-7-4-8-12-21)25(22(18)15-26)28-23(30)17-34-24(31)16-27-35(32,33)14-13-20-9-5-3-6-10-20/h3-14,27H,16-17H2,1-2H3,(H,28,30)/b14-13+
InChIKeyHWDHTSBAFHQXOQ-BUHFOSPRSA-N
XLogP3.04
TPSA130.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate with MolForge

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Launch Full Analysis

Related Compounds

[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-ethoxyacetate
CID 43039193
[2-(2-methylanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 7826957
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 8892232
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 16591424
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 4-hydroxybenzoate
CID 16595232
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate
CID 16595259
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 16595774
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate
CID 46695334
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-methylbenzoate
CID 16596284
propyl 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 35522147
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-amino-3-methylbenzoate
CID 16601945
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
CID 6217866

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate?
The IUPAC name of [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate (CID 16599858) is [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate.
What is the SMILES notation for [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate?
The canonical SMILES for [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate is Cc1c(C#N)c(NC(=O)COC(=O)CNS(=O)(=O)/C=C/c2ccccc2)n(-c2ccccc2)c1C.
What is the InChIKey of [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate?
The InChIKey is HWDHTSBAFHQXOQ-BUHFOSPRSA-N. The full InChI is InChI=1S/C25H24N4O5S/c1-18-19(2)29(21-11-7-4-8-12-21)25(22(18)15-26)28-23(30)17-34-24(31)16-27-35(32,33)14-13-20-9-5-3-6-10-20/h3-14,27H,16-17H2,1-2H3,(H,28,30)/b14-13+.
What are the key properties of [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate?
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate has a molecular weight of 492.56 g/mol, XLogP of 3.04, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate is sourced from PubChem (CID 16599858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).