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

C20H19N3O3S — CID 11545400

IUPAC(E)-N-(2-aminophenyl)-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide
SMILESCc1ccc(S(=O)(=O)n2ccc(/C=C/C(=O)Nc3ccccc3N)c2)cc1
InChIInChI=1S/C20H19N3O3S/c1-15-6-9-17(10-7-15)27(25,26)23-13-12-16(14-23)8-11-20(24)22-19-5-3-2-4-18(19)21/h2-14H,21H2,1H3,(H,22,24)/b11-8+
InChIKeyKNRPOFZYMXMCIV-DHZHZOJOSA-N
MW381.46 g/mol
LogP3.27
Rot. Bonds5

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

(E)-N-(2-aminophenyl)-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide (PubChem CID 11545400) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is (E)-N-(2-aminophenyl)-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-aminophenyl)-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide
PubChem CID11545400
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name(E)-N-(2-aminophenyl)-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide
SMILESCc1ccc(S(=O)(=O)n2ccc(/C=C/C(=O)Nc3ccccc3N)c2)cc1
InChIInChI=1S/C20H19N3O3S/c1-15-6-9-17(10-7-15)27(25,26)23-13-12-16(14-23)8-11-20(24)22-19-5-3-2-4-18(19)21/h2-14H,21H2,1H3,(H,22,24)/b11-8+
InChIKeyKNRPOFZYMXMCIV-DHZHZOJOSA-N
XLogP3.27
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide?
The IUPAC name of (E)-N-(2-aminophenyl)-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide (CID 11545400) is (E)-N-(2-aminophenyl)-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2-aminophenyl)-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(2-aminophenyl)-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide is Cc1ccc(S(=O)(=O)n2ccc(/C=C/C(=O)Nc3ccccc3N)c2)cc1.
What is the InChIKey of (E)-N-(2-aminophenyl)-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide?
The InChIKey is KNRPOFZYMXMCIV-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-15-6-9-17(10-7-15)27(25,26)23-13-12-16(14-23)8-11-20(24)22-19-5-3-2-4-18(19)21/h2-14H,21H2,1H3,(H,22,24)/b11-8+.
What are the key properties of (E)-N-(2-aminophenyl)-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide?
(E)-N-(2-aminophenyl)-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide has a molecular weight of 381.46 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-aminophenyl)-3-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]prop-2-enamide is sourced from PubChem (CID 11545400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).