(E)-N-tert-butyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide

C33H36N2O5S2 — CID 10121561

About (E)-N-tert-butyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide

(E)-N-tert-butyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide (PubChem CID 10121561) has the molecular formula C33H36N2O5S2 and a molecular weight of 604.79 g/mol. Its IUPAC name is (E)-N-tert-butyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-tert-butyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide
• PubChem CID: 10121561
• Molecular Formula: C33H36N2O5S2
• Molecular Weight: 604.79 g/mol
• Exact Mass: 604.21
• IUPAC Name: (E)-N-tert-butyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide
• SMILES: CC(C)(C)NC(=O)/C(=C/c1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
• InChI: InChI=1S/C33H36N2O5S2/c1-32(2,3)35-31(36)29(23-13-15-27(16-14-23)41(6,37)38)19-22-10-8-11-24(18-22)28-21-26(33(4,5)42(7,39)40)20-25-12-9-17-34-30(25)28/h8-21H,1-7H3,(H,35,36)/b29-19+
• InChIKey: IJKZCTSWKPQVLH-VUTHCHCSSA-N
• XLogP: 6.04
• TPSA: 110.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.79
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-tert-butyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide?

The IUPAC name of (E)-N-tert-butyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide (CID 10121561) is (E)-N-tert-butyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-tert-butyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-tert-butyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide is CC(C)(C)NC(=O)/C(=C/c1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1.

What is the InChIKey of (E)-N-tert-butyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide?

The InChIKey is IJKZCTSWKPQVLH-VUTHCHCSSA-N. The full InChI is InChI=1S/C33H36N2O5S2/c1-32(2,3)35-31(36)29(23-13-15-27(16-14-23)41(6,37)38)19-22-10-8-11-24(18-22)28-21-26(33(4,5)42(7,39)40)20-25-12-9-17-34-30(25)28/h8-21H,1-7H3,(H,35,36)/b29-19+.

What are the key properties of (E)-N-tert-butyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide?

(E)-N-tert-butyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide has a molecular weight of 604.79 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-tert-butyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 10121561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).