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

C32H32N2O5S2 — CID 10303891

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

(E)-N-cyclopropyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide (PubChem CID 10303891) has the molecular formula C32H32N2O5S2 and a molecular weight of 588.75 g/mol. Its IUPAC name is (E)-N-cyclopropyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-cyclopropyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide
• PubChem CID: 10303891
• Molecular Formula: C32H32N2O5S2
• Molecular Weight: 588.75 g/mol
• Exact Mass: 588.18
• IUPAC Name: (E)-N-cyclopropyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide
• SMILES: CC(C)(c1cc(-c2cccc(/C=C(/C(=O)NC3CC3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1)S(C)(=O)=O
• InChI: InChI=1S/C32H32N2O5S2/c1-32(2,41(4,38)39)25-19-24-9-6-16-33-30(24)28(20-25)23-8-5-7-21(17-23)18-29(31(35)34-26-12-13-26)22-10-14-27(15-11-22)40(3,36)37/h5-11,14-20,26H,12-13H2,1-4H3,(H,34,35)/b29-18+
• InChIKey: QLKQMKFLJGNHNM-RDRPBHBLSA-N
• XLogP: 5.40
• TPSA: 110.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.75
LogP ≤ 5	5.40
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-cyclopropyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide?

The IUPAC name of (E)-N-cyclopropyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide (CID 10303891) is (E)-N-cyclopropyl-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-cyclopropyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-cyclopropyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide is CC(C)(c1cc(-c2cccc(/C=C(/C(=O)NC3CC3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1)S(C)(=O)=O.

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

The InChIKey is QLKQMKFLJGNHNM-RDRPBHBLSA-N. The full InChI is InChI=1S/C32H32N2O5S2/c1-32(2,41(4,38)39)25-19-24-9-6-16-33-30(24)28(20-25)23-8-5-7-21(17-23)18-29(31(35)34-26-12-13-26)22-10-14-27(15-11-22)40(3,36)37/h5-11,14-20,26H,12-13H2,1-4H3,(H,34,35)/b29-18+.

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

(E)-N-cyclopropyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide has a molecular weight of 588.75 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-cyclopropyl-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 10303891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).