(E)-N-[4-[3-(ethylsulfonylamino)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide

C22H21N3O5S2 — CID 70978752

IUPAC(E)-N-[4-[3-(ethylsulfonylamino)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
SMILESCCS(=O)(=O)Nc1cccc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)c1
InChIInChI=1S/C22H21N3O5S2/c1-2-31(27,28)25-19-6-3-7-21(15-19)32(29,30)20-11-9-18(10-12-20)24-22(26)13-8-17-5-4-14-23-16-17/h3-16,25H,2H2,1H3,(H,24,26)/b13-8+
InChIKeySLTDJDZQCGMAHG-MDWZMJQESA-N
MW471.56 g/mol
LogP3.33
Rot. Bonds8

About (E)-N-[4-[3-(ethylsulfonylamino)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[4-[3-(ethylsulfonylamino)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 70978752) has the molecular formula C22H21N3O5S2 and a molecular weight of 471.56 g/mol. Its IUPAC name is (E)-N-[4-[3-(ethylsulfonylamino)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[3-(ethylsulfonylamino)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID70978752
Molecular FormulaC22H21N3O5S2
Molecular Weight471.56 g/mol
Exact Mass471.09
IUPAC Name(E)-N-[4-[3-(ethylsulfonylamino)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
SMILESCCS(=O)(=O)Nc1cccc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)c1
InChIInChI=1S/C22H21N3O5S2/c1-2-31(27,28)25-19-6-3-7-21(15-19)32(29,30)20-11-9-18(10-12-20)24-22(26)13-8-17-5-4-14-23-16-17/h3-16,25H,2H2,1H3,(H,24,26)/b13-8+
InChIKeySLTDJDZQCGMAHG-MDWZMJQESA-N
XLogP3.33
TPSA122.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[3-(ethylsulfonylamino)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[4-[3-(ethylsulfonylamino)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide (CID 70978752) is (E)-N-[4-[3-(ethylsulfonylamino)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-[3-(ethylsulfonylamino)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[4-[3-(ethylsulfonylamino)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide is CCS(=O)(=O)Nc1cccc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)c1.
What is the InChIKey of (E)-N-[4-[3-(ethylsulfonylamino)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is SLTDJDZQCGMAHG-MDWZMJQESA-N. The full InChI is InChI=1S/C22H21N3O5S2/c1-2-31(27,28)25-19-6-3-7-21(15-19)32(29,30)20-11-9-18(10-12-20)24-22(26)13-8-17-5-4-14-23-16-17/h3-16,25H,2H2,1H3,(H,24,26)/b13-8+.
What are the key properties of (E)-N-[4-[3-(ethylsulfonylamino)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[4-[3-(ethylsulfonylamino)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 471.56 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[3-(ethylsulfonylamino)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 70978752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).