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

C21H18N2O4S — CID 70978595

IUPAC(E)-N-[4-(3-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
SMILESCOc1cccc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)c1
InChIInChI=1S/C21H18N2O4S/c1-27-18-5-2-6-20(14-18)28(25,26)19-10-8-17(9-11-19)23-21(24)12-7-16-4-3-13-22-15-16/h2-15H,1H3,(H,23,24)/b12-7+
InChIKeyIGMKXBFDFDXEBE-KPKJPENVSA-N
MW394.45 g/mol
LogP3.57
Rot. Bonds6

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

(E)-N-[4-(3-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 70978595) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is (E)-N-[4-(3-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID70978595
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC Name(E)-N-[4-(3-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
SMILESCOc1cccc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)c1
InChIInChI=1S/C21H18N2O4S/c1-27-18-5-2-6-20(14-18)28(25,26)19-10-8-17(9-11-19)23-21(24)12-7-16-4-3-13-22-15-16/h2-15H,1H3,(H,23,24)/b12-7+
InChIKeyIGMKXBFDFDXEBE-KPKJPENVSA-N
XLogP3.57
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.57
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-(3-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[4-(3-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide (CID 70978595) is (E)-N-[4-(3-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[4-(3-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide is COc1cccc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)c1.
What is the InChIKey of (E)-N-[4-(3-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is IGMKXBFDFDXEBE-KPKJPENVSA-N. The full InChI is InChI=1S/C21H18N2O4S/c1-27-18-5-2-6-20(14-18)28(25,26)19-10-8-17(9-11-19)23-21(24)12-7-16-4-3-13-22-15-16/h2-15H,1H3,(H,23,24)/b12-7+.
What are the key properties of (E)-N-[4-(3-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[4-(3-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 394.45 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(3-methoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 70978595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).