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

C27H24N4O4S — CID 68640860

IUPAC(E)-3-[1-(2-acetamido-4-phenylphenyl)sulfonylpyrrol-3-yl]-N-(2-aminophenyl)prop-2-enamide
SMILESCC(=O)Nc1cc(-c2ccccc2)ccc1S(=O)(=O)n1ccc(/C=C/C(=O)Nc2ccccc2N)c1
InChIInChI=1S/C27H24N4O4S/c1-19(32)29-25-17-22(21-7-3-2-4-8-21)12-13-26(25)36(34,35)31-16-15-20(18-31)11-14-27(33)30-24-10-6-5-9-23(24)28/h2-18H,28H2,1H3,(H,29,32)(H,30,33)/b14-11+
InChIKeyZEOYNJVTNJRDNU-SDNWHVSQSA-N
MW500.58 g/mol
LogP4.58
Rot. Bonds7

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

(E)-3-[1-(2-acetamido-4-phenylphenyl)sulfonylpyrrol-3-yl]-N-(2-aminophenyl)prop-2-enamide (PubChem CID 68640860) has the molecular formula C27H24N4O4S and a molecular weight of 500.58 g/mol. Its IUPAC name is (E)-3-[1-(2-acetamido-4-phenylphenyl)sulfonylpyrrol-3-yl]-N-(2-aminophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-(2-acetamido-4-phenylphenyl)sulfonylpyrrol-3-yl]-N-(2-aminophenyl)prop-2-enamide
PubChem CID68640860
Molecular FormulaC27H24N4O4S
Molecular Weight500.58 g/mol
Exact Mass500.15
IUPAC Name(E)-3-[1-(2-acetamido-4-phenylphenyl)sulfonylpyrrol-3-yl]-N-(2-aminophenyl)prop-2-enamide
SMILESCC(=O)Nc1cc(-c2ccccc2)ccc1S(=O)(=O)n1ccc(/C=C/C(=O)Nc2ccccc2N)c1
InChIInChI=1S/C27H24N4O4S/c1-19(32)29-25-17-22(21-7-3-2-4-8-21)12-13-26(25)36(34,35)31-16-15-20(18-31)11-14-27(33)30-24-10-6-5-9-23(24)28/h2-18H,28H2,1H3,(H,29,32)(H,30,33)/b14-11+
InChIKeyZEOYNJVTNJRDNU-SDNWHVSQSA-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'}

Analyze (E)-3-[1-(2-acetamido-4-phenylphenyl)sulfonylpyrrol-3-yl]-N-(2-aminophenyl)prop-2-enamide 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

(E)-3-[1-(2-acetamido-6-phenylphenyl)sulfonylpyrrol-3-yl]-N-(2-aminophenyl)prop-2-enamide
CID 154636029
N-(2-aminophenyl)-3-[1-[4-[3-(methanesulfonamido)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 68526538
(E)-N-(2-aminophenyl)-3-[1-[4-[4-(dimethylsulfamoyl)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 15985198
(E)-N-(2-aminophenyl)-3-[1-[2-(methanesulfonamido)-6-phenylphenyl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 155677008
N-(2-aminophenyl)-3-[1-[3-(1-methylpyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 68528273
N-(2-aminophenyl)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)prop-2-enamide
CID 67188234
(E)-N-(2-aminophenyl)-3-[1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpyrrol-3-yl]prop-2-enamide
CID 11604830
N-[4-[3-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]phenyl]benzamide
CID 73388672
(E)-N-hydroxy-3-[1-[2-[(4-methylpiperazin-1-yl)methyl]-5-phenylphenyl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 87485473
N-(2-aminophenyl)-3-[1-[1-[(hexadecylamino)methyl]-5-phenylcyclohexa-2,4-dien-1-yl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 68641271
tert-butyl N-[[4-[4-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonylphenyl]phenyl]methyl]carbamate
CID 68633966
tert-butyl N-[2-[3-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate
CID 66646278

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(2-acetamido-4-phenylphenyl)sulfonylpyrrol-3-yl]-N-(2-aminophenyl)prop-2-enamide?
The IUPAC name of (E)-3-[1-(2-acetamido-4-phenylphenyl)sulfonylpyrrol-3-yl]-N-(2-aminophenyl)prop-2-enamide (CID 68640860) is (E)-3-[1-(2-acetamido-4-phenylphenyl)sulfonylpyrrol-3-yl]-N-(2-aminophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[1-(2-acetamido-4-phenylphenyl)sulfonylpyrrol-3-yl]-N-(2-aminophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[1-(2-acetamido-4-phenylphenyl)sulfonylpyrrol-3-yl]-N-(2-aminophenyl)prop-2-enamide is CC(=O)Nc1cc(-c2ccccc2)ccc1S(=O)(=O)n1ccc(/C=C/C(=O)Nc2ccccc2N)c1.
What is the InChIKey of (E)-3-[1-(2-acetamido-4-phenylphenyl)sulfonylpyrrol-3-yl]-N-(2-aminophenyl)prop-2-enamide?
The InChIKey is ZEOYNJVTNJRDNU-SDNWHVSQSA-N. The full InChI is InChI=1S/C27H24N4O4S/c1-19(32)29-25-17-22(21-7-3-2-4-8-21)12-13-26(25)36(34,35)31-16-15-20(18-31)11-14-27(33)30-24-10-6-5-9-23(24)28/h2-18H,28H2,1H3,(H,29,32)(H,30,33)/b14-11+.
What are the key properties of (E)-3-[1-(2-acetamido-4-phenylphenyl)sulfonylpyrrol-3-yl]-N-(2-aminophenyl)prop-2-enamide?
(E)-3-[1-(2-acetamido-4-phenylphenyl)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-(2-acetamido-4-phenylphenyl)sulfonylpyrrol-3-yl]-N-(2-aminophenyl)prop-2-enamide is sourced from PubChem (CID 68640860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).