(E)-N-(2-aminophenyl)-3-[1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpyrrol-3-yl]prop-2-enamide

C22H18N4O3S2 — CID 11604830

IUPAC(E)-N-(2-aminophenyl)-3-[1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpyrrol-3-yl]prop-2-enamide
SMILESNc1ccccc1NC(=O)/C=C/c1ccn(S(=O)(=O)c2ccc(-c3ccccn3)s2)c1
InChIInChI=1S/C22H18N4O3S2/c23-17-5-1-2-6-18(17)25-21(27)10-8-16-12-14-26(15-16)31(28,29)22-11-9-20(30-22)19-7-3-4-13-24-19/h1-15H,23H2,(H,25,27)/b10-8+
InChIKeyPPEKFPNXLGNKFN-CSKARUKUSA-N
MW450.55 g/mol
LogP4.08
Rot. Bonds6

About (E)-N-(2-aminophenyl)-3-[1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpyrrol-3-yl]prop-2-enamide

(E)-N-(2-aminophenyl)-3-[1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpyrrol-3-yl]prop-2-enamide (PubChem CID 11604830) has the molecular formula C22H18N4O3S2 and a molecular weight of 450.55 g/mol. Its IUPAC name is (E)-N-(2-aminophenyl)-3-[1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpyrrol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-aminophenyl)-3-[1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpyrrol-3-yl]prop-2-enamide
PubChem CID11604830
Molecular FormulaC22H18N4O3S2
Molecular Weight450.55 g/mol
Exact Mass450.08
IUPAC Name(E)-N-(2-aminophenyl)-3-[1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpyrrol-3-yl]prop-2-enamide
SMILESNc1ccccc1NC(=O)/C=C/c1ccn(S(=O)(=O)c2ccc(-c3ccccn3)s2)c1
InChIInChI=1S/C22H18N4O3S2/c23-17-5-1-2-6-18(17)25-21(27)10-8-16-12-14-26(15-16)31(28,29)22-11-9-20(30-22)19-7-3-4-13-24-19/h1-15H,23H2,(H,25,27)/b10-8+
InChIKeyPPEKFPNXLGNKFN-CSKARUKUSA-N
XLogP4.08
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 54.08
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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Related Compounds

ethanesulfonic acid;(E)-N-hydroxy-3-[1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpyrrol-3-yl]prop-2-enamide
CID 87088778
tert-butyl 3-[1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpyrrol-3-yl]prop-2-enoate
CID 66886468
N-(2-aminophenyl)-3-(1-naphthalen-2-ylsulfonylpyrrol-3-yl)prop-2-enamide
CID 67188234
(E)-N-(2-aminophenyl)-3-[1-[2-(methanesulfonamido)-6-phenylphenyl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 155677008
(E)-N-(2-aminophenyl)-3-[1-[4-[4-(dimethylsulfamoyl)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 15985198
(E)-3-[1-(2-acetamido-6-phenylphenyl)sulfonylpyrrol-3-yl]-N-(2-aminophenyl)prop-2-enamide
CID 154636029
(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
N-(2-aminophenyl)-3-[1-[4-[3-(methanesulfonamido)phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 68526538
N-hydroxy-3-[1-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 73214956
(E)-N-(2-aminophenyl)-3-pyridin-3-ylprop-2-enamide
CID 168818983
N-[(3S)-1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpiperidin-3-yl]prop-2-enamide
CID 89236149

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-aminophenyl)-3-[1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpyrrol-3-yl]prop-2-enamide?
The IUPAC name of (E)-N-(2-aminophenyl)-3-[1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpyrrol-3-yl]prop-2-enamide (CID 11604830) is (E)-N-(2-aminophenyl)-3-[1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpyrrol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2-aminophenyl)-3-[1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpyrrol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(2-aminophenyl)-3-[1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpyrrol-3-yl]prop-2-enamide is Nc1ccccc1NC(=O)/C=C/c1ccn(S(=O)(=O)c2ccc(-c3ccccn3)s2)c1.
What is the InChIKey of (E)-N-(2-aminophenyl)-3-[1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpyrrol-3-yl]prop-2-enamide?
The InChIKey is PPEKFPNXLGNKFN-CSKARUKUSA-N. The full InChI is InChI=1S/C22H18N4O3S2/c23-17-5-1-2-6-18(17)25-21(27)10-8-16-12-14-26(15-16)31(28,29)22-11-9-20(30-22)19-7-3-4-13-24-19/h1-15H,23H2,(H,25,27)/b10-8+.
What are the key properties of (E)-N-(2-aminophenyl)-3-[1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpyrrol-3-yl]prop-2-enamide?
(E)-N-(2-aminophenyl)-3-[1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpyrrol-3-yl]prop-2-enamide has a molecular weight of 450.55 g/mol, XLogP of 4.08, 6 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-(5-pyridin-2-ylthiophen-2-yl)sulfonylpyrrol-3-yl]prop-2-enamide is sourced from PubChem (CID 11604830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).