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

C21H19N3O5S2 — CID 70978350

IUPAC(E)-N-[4-[3-(methanesulfonamido)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
SMILESCS(=O)(=O)Nc1cccc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)c1
InChIInChI=1S/C21H19N3O5S2/c1-30(26,27)24-18-5-2-6-20(14-18)31(28,29)19-10-8-17(9-11-19)23-21(25)12-7-16-4-3-13-22-15-16/h2-15,24H,1H3,(H,23,25)/b12-7+
InChIKeyNPKCJLQSNUYBMX-KPKJPENVSA-N
MW457.53 g/mol
LogP2.94
Rot. Bonds7

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

(E)-N-[4-[3-(methanesulfonamido)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 70978350) has the molecular formula C21H19N3O5S2 and a molecular weight of 457.53 g/mol. Its IUPAC name is (E)-N-[4-[3-(methanesulfonamido)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[3-(methanesulfonamido)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID70978350
Molecular FormulaC21H19N3O5S2
Molecular Weight457.53 g/mol
Exact Mass457.08
IUPAC Name(E)-N-[4-[3-(methanesulfonamido)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
SMILESCS(=O)(=O)Nc1cccc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)c1
InChIInChI=1S/C21H19N3O5S2/c1-30(26,27)24-18-5-2-6-20(14-18)31(28,29)19-10-8-17(9-11-19)23-21(25)12-7-16-4-3-13-22-15-16/h2-15,24H,1H3,(H,23,25)/b12-7+
InChIKeyNPKCJLQSNUYBMX-KPKJPENVSA-N
XLogP2.94
TPSA122.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 52.94
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-(methanesulfonamido)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[4-[3-(methanesulfonamido)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide (CID 70978350) is (E)-N-[4-[3-(methanesulfonamido)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-[3-(methanesulfonamido)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[4-[3-(methanesulfonamido)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide is CS(=O)(=O)Nc1cccc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)c1.
What is the InChIKey of (E)-N-[4-[3-(methanesulfonamido)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is NPKCJLQSNUYBMX-KPKJPENVSA-N. The full InChI is InChI=1S/C21H19N3O5S2/c1-30(26,27)24-18-5-2-6-20(14-18)31(28,29)19-10-8-17(9-11-19)23-21(25)12-7-16-4-3-13-22-15-16/h2-15,24H,1H3,(H,23,25)/b12-7+.
What are the key properties of (E)-N-[4-[3-(methanesulfonamido)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[4-[3-(methanesulfonamido)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 457.53 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[3-(methanesulfonamido)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 70978350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).