(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

C31H34N4O4S — CID 87865374

IUPAC(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
SMILESNc1ccccc1NC(=O)/C=C/c1ccn(S(=O)(=O)C2(OCCN3CCCC3)C=CC(c3ccccc3)=CC2)c1
InChIInChI=1S/C31H34N4O4S/c32-28-10-4-5-11-29(28)33-30(36)13-12-25-16-21-35(24-25)40(37,38)31(39-23-22-34-19-6-7-20-34)17-14-27(15-18-31)26-8-2-1-3-9-26/h1-5,8-17,21,24H,6-7,18-20,22-23,32H2,(H,33,36)/b13-12+
InChIKeyJLPGRSJWMRUEQI-OUKQBFOZSA-N
MW558.70 g/mol
LogP4.75
Rot. Bonds10

About (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

(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 (PubChem CID 87865374) has the molecular formula C31H34N4O4S and a molecular weight of 558.70 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID87865374
Molecular FormulaC31H34N4O4S
Molecular Weight558.70 g/mol
Exact Mass558.23
IUPAC Name(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
SMILESNc1ccccc1NC(=O)/C=C/c1ccn(S(=O)(=O)C2(OCCN3CCCC3)C=CC(c3ccccc3)=CC2)c1
InChIInChI=1S/C31H34N4O4S/c32-28-10-4-5-11-29(28)33-30(36)13-12-25-16-21-35(24-25)40(37,38)31(39-23-22-34-19-6-7-20-34)17-14-27(15-18-31)26-8-2-1-3-9-26/h1-5,8-17,21,24H,6-7,18-20,22-23,32H2,(H,33,36)/b13-12+
InChIKeyJLPGRSJWMRUEQI-OUKQBFOZSA-N
XLogP4.75
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.70
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Nc1ccccc1NC(=O)/C=C/c1ccn(S(=O)(=O)C2(OCCN3CCCC3)C=CC(c3ccccc3)=CC2)c1.
What is the InChIKey of (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?
The InChIKey is JLPGRSJWMRUEQI-OUKQBFOZSA-N. The full InChI is InChI=1S/C31H34N4O4S/c32-28-10-4-5-11-29(28)33-30(36)13-12-25-16-21-35(24-25)40(37,38)31(39-23-22-34-19-6-7-20-34)17-14-27(15-18-31)26-8-2-1-3-9-26/h1-5,8-17,21,24H,6-7,18-20,22-23,32H2,(H,33,36)/b13-12+.
What are the key properties of (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?
(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 has a molecular weight of 558.70 g/mol, XLogP of 4.75, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 87865374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).