(E)-3-[1-(2-acetamido-6-phenylphenyl)sulfonylpyrrol-3-yl]-N-(2-aminophenyl)prop-2-enamide

C27H24N4O4S — CID 154636029

IUPAC(E)-3-[1-(2-acetamido-6-phenylphenyl)sulfonylpyrrol-3-yl]-N-(2-aminophenyl)prop-2-enamide
SMILESCC(=O)Nc1cccc(-c2ccccc2)c1S(=O)(=O)n1ccc(/C=C/C(=O)Nc2ccccc2N)c1
InChIInChI=1S/C27H24N4O4S/c1-19(32)29-25-13-7-10-22(21-8-3-2-4-9-21)27(25)36(34,35)31-17-16-20(18-31)14-15-26(33)30-24-12-6-5-11-23(24)28/h2-18H,28H2,1H3,(H,29,32)(H,30,33)/b15-14+
InChIKeyHJVWYWUWFXZKEF-CCEZHUSRSA-N
MW500.58 g/mol
LogP4.58
Rot. Bonds7

About (E)-3-[1-(2-acetamido-6-phenylphenyl)sulfonylpyrrol-3-yl]-N-(2-aminophenyl)prop-2-enamide

(E)-3-[1-(2-acetamido-6-phenylphenyl)sulfonylpyrrol-3-yl]-N-(2-aminophenyl)prop-2-enamide (PubChem CID 154636029) has the molecular formula C27H24N4O4S and a molecular weight of 500.58 g/mol. Its IUPAC name is (E)-3-[1-(2-acetamido-6-phenylphenyl)sulfonylpyrrol-3-yl]-N-(2-aminophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-(2-acetamido-6-phenylphenyl)sulfonylpyrrol-3-yl]-N-(2-aminophenyl)prop-2-enamide
PubChem CID154636029
Molecular FormulaC27H24N4O4S
Molecular Weight500.58 g/mol
Exact Mass500.15
IUPAC Name(E)-3-[1-(2-acetamido-6-phenylphenyl)sulfonylpyrrol-3-yl]-N-(2-aminophenyl)prop-2-enamide
SMILESCC(=O)Nc1cccc(-c2ccccc2)c1S(=O)(=O)n1ccc(/C=C/C(=O)Nc2ccccc2N)c1
InChIInChI=1S/C27H24N4O4S/c1-19(32)29-25-13-7-10-22(21-8-3-2-4-9-21)27(25)36(34,35)31-17-16-20(18-31)14-15-26(33)30-24-12-6-5-11-23(24)28/h2-18H,28H2,1H3,(H,29,32)(H,30,33)/b15-14+
InChIKeyHJVWYWUWFXZKEF-CCEZHUSRSA-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

(E)-N-(2-aminophenyl)-3-[1-[2-(methanesulfonamido)-6-phenylphenyl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 155677008
(E)-3-[1-(2-acetamido-4-phenylphenyl)sulfonylpyrrol-3-yl]-N-(2-aminophenyl)prop-2-enamide
CID 68640860
N-(2-aminophenyl)-3-[1-[3-(1-methylpyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 68528273
(E)-N-(2-aminophenyl)-3-[1-[4-[4-(dimethylsulfamoyl)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 15985198
N-(2-aminophenyl)-3-[1-[4-[3-(methanesulfonamido)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 68526538
(E)-N-hydroxy-3-[1-(2-methoxy-6-phenylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide
CID 154636018
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
(E)-N-hydroxy-3-[1-[2-phenyl-6-(2-pyrrolidin-1-ylethoxy)phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 154636041
N-(2-aminophenyl)-3-[1-[1-[(hexadecylamino)methyl]-5-phenylcyclohexa-2,4-dien-1-yl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 68641271
(E)-N-(2-acetamidophenyl)-3-phenylprop-2-enamide
CID 875192
(E)-N-(2-aminophenyl)-3-[1-[4-phenyl-1-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 87865374

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(2-acetamido-6-phenylphenyl)sulfonylpyrrol-3-yl]-N-(2-aminophenyl)prop-2-enamide?
The IUPAC name of (E)-3-[1-(2-acetamido-6-phenylphenyl)sulfonylpyrrol-3-yl]-N-(2-aminophenyl)prop-2-enamide (CID 154636029) is (E)-3-[1-(2-acetamido-6-phenylphenyl)sulfonylpyrrol-3-yl]-N-(2-aminophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[1-(2-acetamido-6-phenylphenyl)sulfonylpyrrol-3-yl]-N-(2-aminophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[1-(2-acetamido-6-phenylphenyl)sulfonylpyrrol-3-yl]-N-(2-aminophenyl)prop-2-enamide is CC(=O)Nc1cccc(-c2ccccc2)c1S(=O)(=O)n1ccc(/C=C/C(=O)Nc2ccccc2N)c1.
What is the InChIKey of (E)-3-[1-(2-acetamido-6-phenylphenyl)sulfonylpyrrol-3-yl]-N-(2-aminophenyl)prop-2-enamide?
The InChIKey is HJVWYWUWFXZKEF-CCEZHUSRSA-N. The full InChI is InChI=1S/C27H24N4O4S/c1-19(32)29-25-13-7-10-22(21-8-3-2-4-9-21)27(25)36(34,35)31-17-16-20(18-31)14-15-26(33)30-24-12-6-5-11-23(24)28/h2-18H,28H2,1H3,(H,29,32)(H,30,33)/b15-14+.
What are the key properties of (E)-3-[1-(2-acetamido-6-phenylphenyl)sulfonylpyrrol-3-yl]-N-(2-aminophenyl)prop-2-enamide?
(E)-3-[1-(2-acetamido-6-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-6-phenylphenyl)sulfonylpyrrol-3-yl]-N-(2-aminophenyl)prop-2-enamide is sourced from PubChem (CID 154636029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).