(E)-N-[4-(4-propan-2-yloxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide

C23H22N2O4S — CID 70978346

IUPAC(E)-N-[4-(4-propan-2-yloxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
SMILESCC(C)Oc1ccc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)cc1
InChIInChI=1S/C23H22N2O4S/c1-17(2)29-20-8-12-22(13-9-20)30(27,28)21-10-6-19(7-11-21)25-23(26)14-5-18-4-3-15-24-16-18/h3-17H,1-2H3,(H,25,26)/b14-5+
InChIKeyZIMZRWUPTPFDPR-LHHJGKSTSA-N
MW422.51 g/mol
LogP4.35
Rot. Bonds7

About (E)-N-[4-(4-propan-2-yloxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[4-(4-propan-2-yloxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 70978346) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is (E)-N-[4-(4-propan-2-yloxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(4-propan-2-yloxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID70978346
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Name(E)-N-[4-(4-propan-2-yloxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
SMILESCC(C)Oc1ccc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)cc1
InChIInChI=1S/C23H22N2O4S/c1-17(2)29-20-8-12-22(13-9-20)30(27,28)21-10-6-19(7-11-21)25-23(26)14-5-18-4-3-15-24-16-18/h3-17H,1-2H3,(H,25,26)/b14-5+
InChIKeyZIMZRWUPTPFDPR-LHHJGKSTSA-N
XLogP4.35
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-propan-2-yloxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[4-(4-propan-2-yloxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide (CID 70978346) is (E)-N-[4-(4-propan-2-yloxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-(4-propan-2-yloxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[4-(4-propan-2-yloxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide is CC(C)Oc1ccc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)cc1.
What is the InChIKey of (E)-N-[4-(4-propan-2-yloxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is ZIMZRWUPTPFDPR-LHHJGKSTSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-17(2)29-20-8-12-22(13-9-20)30(27,28)21-10-6-19(7-11-21)25-23(26)14-5-18-4-3-15-24-16-18/h3-17H,1-2H3,(H,25,26)/b14-5+.
What are the key properties of (E)-N-[4-(4-propan-2-yloxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[4-(4-propan-2-yloxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 422.51 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(4-propan-2-yloxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 70978346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).