[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2-(naphthalen-2-ylsulfonylamino)acetate

C26H24N2O5S — CID 2503577

IUPAC[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2-(naphthalen-2-ylsulfonylamino)acetate
SMILESCc1cc(C(=O)COC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)c(C)n1-c1ccccc1
InChIInChI=1S/C26H24N2O5S/c1-18-14-24(19(2)28(18)22-10-4-3-5-11-22)25(29)17-33-26(30)16-27-34(31,32)23-13-12-20-8-6-7-9-21(20)15-23/h3-15,27H,16-17H2,1-2H3
InChIKeyAQBKYYYBJIOSNU-UHFFFAOYSA-N
MW476.55 g/mol
LogP3.95
Rot. Bonds8

About [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2-(naphthalen-2-ylsulfonylamino)acetate

[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2-(naphthalen-2-ylsulfonylamino)acetate (PubChem CID 2503577) has the molecular formula C26H24N2O5S and a molecular weight of 476.55 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2-(naphthalen-2-ylsulfonylamino)acetate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2-(naphthalen-2-ylsulfonylamino)acetate
PubChem CID2503577
Molecular FormulaC26H24N2O5S
Molecular Weight476.55 g/mol
Exact Mass476.14
IUPAC Name[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2-(naphthalen-2-ylsulfonylamino)acetate
SMILESCc1cc(C(=O)COC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)c(C)n1-c1ccccc1
InChIInChI=1S/C26H24N2O5S/c1-18-14-24(19(2)28(18)22-10-4-3-5-11-22)25(29)17-33-26(30)16-27-34(31,32)23-13-12-20-8-6-7-9-21(20)15-23/h3-15,27H,16-17H2,1-2H3
InChIKeyAQBKYYYBJIOSNU-UHFFFAOYSA-N
XLogP3.95
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate
CID 2498514
[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(naphthalen-2-ylsulfonylamino)acetate
CID 2499614
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7569933
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7569974
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-(naphthalen-2-ylsulfonylamino)acetate
CID 2499700
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 7839575
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(naphthalen-2-ylsulfonylamino)acetate
CID 7906483
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528446
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-phenoxyacetate
CID 4691048
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 40683266
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-hydroxybenzoate
CID 2628132
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 7954284

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2-(naphthalen-2-ylsulfonylamino)acetate?
The IUPAC name of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2-(naphthalen-2-ylsulfonylamino)acetate (CID 2503577) is [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2-(naphthalen-2-ylsulfonylamino)acetate.
What is the SMILES notation for [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2-(naphthalen-2-ylsulfonylamino)acetate?
The canonical SMILES for [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2-(naphthalen-2-ylsulfonylamino)acetate is Cc1cc(C(=O)COC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)c(C)n1-c1ccccc1.
What is the InChIKey of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2-(naphthalen-2-ylsulfonylamino)acetate?
The InChIKey is AQBKYYYBJIOSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5S/c1-18-14-24(19(2)28(18)22-10-4-3-5-11-22)25(29)17-33-26(30)16-27-34(31,32)23-13-12-20-8-6-7-9-21(20)15-23/h3-15,27H,16-17H2,1-2H3.
What are the key properties of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2-(naphthalen-2-ylsulfonylamino)acetate?
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2-(naphthalen-2-ylsulfonylamino)acetate has a molecular weight of 476.55 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2-(naphthalen-2-ylsulfonylamino)acetate is sourced from PubChem (CID 2503577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).