(E)-N-[4-(2-methoxy-5-propan-2-ylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide

C24H24N2O4S — CID 70978580

IUPAC(E)-N-[4-(2-methoxy-5-propan-2-ylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
SMILESCOc1ccc(C(C)C)cc1S(=O)(=O)c1ccc(NC(=O)/C=C/c2cccnc2)cc1
InChIInChI=1S/C24H24N2O4S/c1-17(2)19-7-12-22(30-3)23(15-19)31(28,29)21-10-8-20(9-11-21)26-24(27)13-6-18-5-4-14-25-16-18/h4-17H,1-3H3,(H,26,27)/b13-6+
InChIKeyGEBGIXBERQFYJA-AWNIVKPZSA-N
MW436.53 g/mol
LogP4.70
Rot. Bonds7

About (E)-N-[4-(2-methoxy-5-propan-2-ylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[4-(2-methoxy-5-propan-2-ylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 70978580) has the molecular formula C24H24N2O4S and a molecular weight of 436.53 g/mol. Its IUPAC name is (E)-N-[4-(2-methoxy-5-propan-2-ylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(2-methoxy-5-propan-2-ylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID70978580
Molecular FormulaC24H24N2O4S
Molecular Weight436.53 g/mol
Exact Mass436.15
IUPAC Name(E)-N-[4-(2-methoxy-5-propan-2-ylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
SMILESCOc1ccc(C(C)C)cc1S(=O)(=O)c1ccc(NC(=O)/C=C/c2cccnc2)cc1
InChIInChI=1S/C24H24N2O4S/c1-17(2)19-7-12-22(30-3)23(15-19)31(28,29)21-10-8-20(9-11-21)26-24(27)13-6-18-5-4-14-25-16-18/h4-17H,1-3H3,(H,26,27)/b13-6+
InChIKeyGEBGIXBERQFYJA-AWNIVKPZSA-N
XLogP4.70
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.70
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-(2-methoxy-5-propan-2-ylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[4-(2-methoxy-5-propan-2-ylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide (CID 70978580) is (E)-N-[4-(2-methoxy-5-propan-2-ylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-(2-methoxy-5-propan-2-ylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[4-(2-methoxy-5-propan-2-ylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide is COc1ccc(C(C)C)cc1S(=O)(=O)c1ccc(NC(=O)/C=C/c2cccnc2)cc1.
What is the InChIKey of (E)-N-[4-(2-methoxy-5-propan-2-ylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is GEBGIXBERQFYJA-AWNIVKPZSA-N. The full InChI is InChI=1S/C24H24N2O4S/c1-17(2)19-7-12-22(30-3)23(15-19)31(28,29)21-10-8-20(9-11-21)26-24(27)13-6-18-5-4-14-25-16-18/h4-17H,1-3H3,(H,26,27)/b13-6+.
What are the key properties of (E)-N-[4-(2-methoxy-5-propan-2-ylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[4-(2-methoxy-5-propan-2-ylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 436.53 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(2-methoxy-5-propan-2-ylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 70978580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).