(E)-N-[4-(6-methoxynaphthalen-2-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide

C25H20N2O4S — CID 70979085

IUPAC(E)-N-[4-(6-methoxynaphthalen-2-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
SMILESCOc1ccc2cc(S(=O)(=O)c3ccc(NC(=O)/C=C/c4cccnc4)cc3)ccc2c1
InChIInChI=1S/C25H20N2O4S/c1-31-22-9-5-20-16-24(10-6-19(20)15-22)32(29,30)23-11-7-21(8-12-23)27-25(28)13-4-18-3-2-14-26-17-18/h2-17H,1H3,(H,27,28)/b13-4+
InChIKeyHIPFAQFNHWZXTK-YIXHJXPBSA-N
MW444.51 g/mol
LogP4.73
Rot. Bonds6

About (E)-N-[4-(6-methoxynaphthalen-2-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[4-(6-methoxynaphthalen-2-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 70979085) has the molecular formula C25H20N2O4S and a molecular weight of 444.51 g/mol. Its IUPAC name is (E)-N-[4-(6-methoxynaphthalen-2-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(6-methoxynaphthalen-2-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID70979085
Molecular FormulaC25H20N2O4S
Molecular Weight444.51 g/mol
Exact Mass444.11
IUPAC Name(E)-N-[4-(6-methoxynaphthalen-2-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
SMILESCOc1ccc2cc(S(=O)(=O)c3ccc(NC(=O)/C=C/c4cccnc4)cc3)ccc2c1
InChIInChI=1S/C25H20N2O4S/c1-31-22-9-5-20-16-24(10-6-19(20)15-22)32(29,30)23-11-7-21(8-12-23)27-25(28)13-4-18-3-2-14-26-17-18/h2-17H,1H3,(H,27,28)/b13-4+
InChIKeyHIPFAQFNHWZXTK-YIXHJXPBSA-N
XLogP4.73
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.73
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-(6-methoxynaphthalen-2-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[4-(6-methoxynaphthalen-2-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide (CID 70979085) is (E)-N-[4-(6-methoxynaphthalen-2-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-(6-methoxynaphthalen-2-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[4-(6-methoxynaphthalen-2-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide is COc1ccc2cc(S(=O)(=O)c3ccc(NC(=O)/C=C/c4cccnc4)cc3)ccc2c1.
What is the InChIKey of (E)-N-[4-(6-methoxynaphthalen-2-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is HIPFAQFNHWZXTK-YIXHJXPBSA-N. The full InChI is InChI=1S/C25H20N2O4S/c1-31-22-9-5-20-16-24(10-6-19(20)15-22)32(29,30)23-11-7-21(8-12-23)27-25(28)13-4-18-3-2-14-26-17-18/h2-17H,1H3,(H,27,28)/b13-4+.
What are the key properties of (E)-N-[4-(6-methoxynaphthalen-2-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[4-(6-methoxynaphthalen-2-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 444.51 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(6-methoxynaphthalen-2-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 70979085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).