2-methyl-N-[3-[3-[3-[3-(2-methylprop-2-enoylamino)phenoxy]phenyl]sulfonylphenoxy]phenyl]prop-2-enamide

C32H28N2O6S — CID 19366184

About 2-methyl-N-[3-[3-[3-[3-(2-methylprop-2-enoylamino)phenoxy]phenyl]sulfonylphenoxy]phenyl]prop-2-enamide

2-methyl-N-[3-[3-[3-[3-(2-methylprop-2-enoylamino)phenoxy]phenyl]sulfonylphenoxy]phenyl]prop-2-enamide (PubChem CID 19366184) has the molecular formula C32H28N2O6S and a molecular weight of 568.65 g/mol. Its IUPAC name is 2-methyl-N-[3-[3-[3-[3-(2-methylprop-2-enoylamino)phenoxy]phenyl]sulfonylphenoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-methyl-N-[3-[3-[3-[3-(2-methylprop-2-enoylamino)phenoxy]phenyl]sulfonylphenoxy]phenyl]prop-2-enamide
• PubChem CID: 19366184
• Molecular Formula: C32H28N2O6S
• Molecular Weight: 568.65 g/mol
• Exact Mass: 568.17
• IUPAC Name: 2-methyl-N-[3-[3-[3-[3-(2-methylprop-2-enoylamino)phenoxy]phenyl]sulfonylphenoxy]phenyl]prop-2-enamide
• SMILES: C=C(C)C(=O)Nc1cccc(Oc2cccc(S(=O)(=O)c3cccc(Oc4cccc(NC(=O)C(=C)C)c4)c3)c2)c1
• InChI: InChI=1S/C32H28N2O6S/c1-21(2)31(35)33-23-9-5-11-25(17-23)39-27-13-7-15-29(19-27)41(37,38)30-16-8-14-28(20-30)40-26-12-6-10-24(18-26)34-32(36)22(3)4/h5-20H,1,3H2,2,4H3,(H,33,35)(H,34,36)
• InChIKey: UXYUZUPBQAQEFK-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 110.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.65
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[3-[3-[3-(2-methylprop-2-enoylamino)phenoxy]phenyl]sulfonylphenoxy]phenyl]prop-2-enamide?

The IUPAC name of 2-methyl-N-[3-[3-[3-[3-(2-methylprop-2-enoylamino)phenoxy]phenyl]sulfonylphenoxy]phenyl]prop-2-enamide (CID 19366184) is 2-methyl-N-[3-[3-[3-[3-(2-methylprop-2-enoylamino)phenoxy]phenyl]sulfonylphenoxy]phenyl]prop-2-enamide.

What is the SMILES notation for 2-methyl-N-[3-[3-[3-[3-(2-methylprop-2-enoylamino)phenoxy]phenyl]sulfonylphenoxy]phenyl]prop-2-enamide?

The canonical SMILES for 2-methyl-N-[3-[3-[3-[3-(2-methylprop-2-enoylamino)phenoxy]phenyl]sulfonylphenoxy]phenyl]prop-2-enamide is C=C(C)C(=O)Nc1cccc(Oc2cccc(S(=O)(=O)c3cccc(Oc4cccc(NC(=O)C(=C)C)c4)c3)c2)c1.

What is the InChIKey of 2-methyl-N-[3-[3-[3-[3-(2-methylprop-2-enoylamino)phenoxy]phenyl]sulfonylphenoxy]phenyl]prop-2-enamide?

The InChIKey is UXYUZUPBQAQEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O6S/c1-21(2)31(35)33-23-9-5-11-25(17-23)39-27-13-7-15-29(19-27)41(37,38)30-16-8-14-28(20-30)40-26-12-6-10-24(18-26)34-32(36)22(3)4/h5-20H,1,3H2,2,4H3,(H,33,35)(H,34,36).

What are the key properties of 2-methyl-N-[3-[3-[3-[3-(2-methylprop-2-enoylamino)phenoxy]phenyl]sulfonylphenoxy]phenyl]prop-2-enamide?

2-methyl-N-[3-[3-[3-[3-(2-methylprop-2-enoylamino)phenoxy]phenyl]sulfonylphenoxy]phenyl]prop-2-enamide has a molecular weight of 568.65 g/mol, XLogP of 7.13, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[3-[3-[3-[3-(2-methylprop-2-enoylamino)phenoxy]phenyl]sulfonylphenoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 19366184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).