(2R,3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-methyl-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-amine

C26H26ClFN2O2S — CID 129293327

About (2R,3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-methyl-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-amine

(2R,3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-methyl-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-amine (PubChem CID 129293327) has the molecular formula C26H26ClFN2O2S and a molecular weight of 485.02 g/mol. Its IUPAC name is (2R,3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-methyl-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-amine.

Molecular Properties

• Compound Name: (2R,3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-methyl-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-amine
• PubChem CID: 129293327
• Molecular Formula: C26H26ClFN2O2S
• Molecular Weight: 485.02 g/mol
• Exact Mass: 484.14
• IUPAC Name: (2R,3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-methyl-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-amine
• SMILES: C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C)c1)[C@H](C)[C@H](N)C2)c1c(F)cccc1Cl
• InChI: InChI=1S/C26H26ClFN2O2S/c1-16-6-4-7-21(12-16)33(31,32)30-18(3)24(29)15-20-11-10-19(14-25(20)30)13-17(2)26-22(27)8-5-9-23(26)28/h4-14,18,24H,15,29H2,1-3H3/b17-13+/t18-,24-/m1/s1
• InChIKey: LTIZCHWJZJQRPP-RGCVBCPRSA-N
• XLogP: 5.82
• TPSA: 63.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.02
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-methyl-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-amine?

The IUPAC name of (2R,3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-methyl-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-amine (CID 129293327) is (2R,3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-methyl-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-amine.

What is the SMILES notation for (2R,3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-methyl-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-amine?

The canonical SMILES for (2R,3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-methyl-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-amine is C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C)c1)[C@H](C)[C@H](N)C2)c1c(F)cccc1Cl.

What is the InChIKey of (2R,3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-methyl-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-amine?

The InChIKey is LTIZCHWJZJQRPP-RGCVBCPRSA-N. The full InChI is InChI=1S/C26H26ClFN2O2S/c1-16-6-4-7-21(12-16)33(31,32)30-18(3)24(29)15-20-11-10-19(14-25(20)30)13-17(2)26-22(27)8-5-9-23(26)28/h4-14,18,24H,15,29H2,1-3H3/b17-13+/t18-,24-/m1/s1.

What are the key properties of (2R,3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-methyl-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-amine?

(2R,3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-methyl-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-amine has a molecular weight of 485.02 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-methyl-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-amine is sourced from PubChem (CID 129293327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).