(E)-3-[1-[4-(3-acetamidophenyl)phenyl]sulfonylpyrrol-3-yl]-N-(2-aminophenyl)prop-2-enamide

C27H24N4O4S — CID 15985199

IUPAC(E)-3-[1-[4-(3-acetamidophenyl)phenyl]sulfonylpyrrol-3-yl]-N-(2-aminophenyl)prop-2-enamide
SMILESCC(=O)Nc1cccc(-c2ccc(S(=O)(=O)n3ccc(/C=C/C(=O)Nc4ccccc4N)c3)cc2)c1
InChIInChI=1S/C27H24N4O4S/c1-19(32)29-23-6-4-5-22(17-23)21-10-12-24(13-11-21)36(34,35)31-16-15-20(18-31)9-14-27(33)30-26-8-3-2-7-25(26)28/h2-18H,28H2,1H3,(H,29,32)(H,30,33)/b14-9+
InChIKeyIKGDJXRQDXGSDO-NTEUORMPSA-N
MW500.58 g/mol
LogP4.58
Rot. Bonds7

About (E)-3-[1-[4-(3-acetamidophenyl)phenyl]sulfonylpyrrol-3-yl]-N-(2-aminophenyl)prop-2-enamide

(E)-3-[1-[4-(3-acetamidophenyl)phenyl]sulfonylpyrrol-3-yl]-N-(2-aminophenyl)prop-2-enamide (PubChem CID 15985199) has the molecular formula C27H24N4O4S and a molecular weight of 500.58 g/mol. Its IUPAC name is (E)-3-[1-[4-(3-acetamidophenyl)phenyl]sulfonylpyrrol-3-yl]-N-(2-aminophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-[4-(3-acetamidophenyl)phenyl]sulfonylpyrrol-3-yl]-N-(2-aminophenyl)prop-2-enamide
PubChem CID15985199
Molecular FormulaC27H24N4O4S
Molecular Weight500.58 g/mol
Exact Mass500.15
IUPAC Name(E)-3-[1-[4-(3-acetamidophenyl)phenyl]sulfonylpyrrol-3-yl]-N-(2-aminophenyl)prop-2-enamide
SMILESCC(=O)Nc1cccc(-c2ccc(S(=O)(=O)n3ccc(/C=C/C(=O)Nc4ccccc4N)c3)cc2)c1
InChIInChI=1S/C27H24N4O4S/c1-19(32)29-23-6-4-5-22(17-23)21-10-12-24(13-11-21)36(34,35)31-16-15-20(18-31)9-14-27(33)30-26-8-3-2-7-25(26)28/h2-18H,28H2,1H3,(H,29,32)(H,30,33)/b14-9+
InChIKeyIKGDJXRQDXGSDO-NTEUORMPSA-N
XLogP4.58
TPSA123.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 15985904
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(E)-N-[6-[3-[(2,5-dimethylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide
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N-Pyridin-3-yl-2-[(toluene-4-sulfonyl)-o-tolyl-amino]-acetamide
CID 1139709
2-[3-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]indol-1-yl]-N-phenylacetamide
CID 6890860
(E)-N-[6-[4-(phenylsulfamoyl)phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide
CID 155521647
(E)-N-[7-[4-(phenylsulfamoyl)phenyl]heptyl]-3-pyridin-3-ylprop-2-enamide
CID 155522530
(E)-N-[6-[3-[(4-methylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide
CID 155522805
(E)-N-[3-[3-(phenylsulfamoyl)phenyl]propyl]-3-pyridin-3-ylprop-2-enamide
CID 155524021

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[4-(3-acetamidophenyl)phenyl]sulfonylpyrrol-3-yl]-N-(2-aminophenyl)prop-2-enamide?
The IUPAC name of (E)-3-[1-[4-(3-acetamidophenyl)phenyl]sulfonylpyrrol-3-yl]-N-(2-aminophenyl)prop-2-enamide (CID 15985199) is (E)-3-[1-[4-(3-acetamidophenyl)phenyl]sulfonylpyrrol-3-yl]-N-(2-aminophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[1-[4-(3-acetamidophenyl)phenyl]sulfonylpyrrol-3-yl]-N-(2-aminophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[1-[4-(3-acetamidophenyl)phenyl]sulfonylpyrrol-3-yl]-N-(2-aminophenyl)prop-2-enamide is CC(=O)Nc1cccc(-c2ccc(S(=O)(=O)n3ccc(/C=C/C(=O)Nc4ccccc4N)c3)cc2)c1.
What is the InChIKey of (E)-3-[1-[4-(3-acetamidophenyl)phenyl]sulfonylpyrrol-3-yl]-N-(2-aminophenyl)prop-2-enamide?
The InChIKey is IKGDJXRQDXGSDO-NTEUORMPSA-N. The full InChI is InChI=1S/C27H24N4O4S/c1-19(32)29-23-6-4-5-22(17-23)21-10-12-24(13-11-21)36(34,35)31-16-15-20(18-31)9-14-27(33)30-26-8-3-2-7-25(26)28/h2-18H,28H2,1H3,(H,29,32)(H,30,33)/b14-9+.
What are the key properties of (E)-3-[1-[4-(3-acetamidophenyl)phenyl]sulfonylpyrrol-3-yl]-N-(2-aminophenyl)prop-2-enamide?
(E)-3-[1-[4-(3-acetamidophenyl)phenyl]sulfonylpyrrol-3-yl]-N-(2-aminophenyl)prop-2-enamide has a molecular weight of 500.58 g/mol, XLogP of 4.58, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[4-(3-acetamidophenyl)phenyl]sulfonylpyrrol-3-yl]-N-(2-aminophenyl)prop-2-enamide is sourced from PubChem (CID 15985199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).