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

C27H28ClFN2O4S2 — CID 129293265

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

N-[(2R,3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-methyl-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]methanesulfonamide (PubChem CID 129293265) has the molecular formula C27H28ClFN2O4S2 and a molecular weight of 563.12 g/mol. Its IUPAC name is N-[(2R,3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-methyl-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[(2R,3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-methyl-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]methanesulfonamide
• PubChem CID: 129293265
• Molecular Formula: C27H28ClFN2O4S2
• Molecular Weight: 563.12 g/mol
• Exact Mass: 562.12
• IUPAC Name: N-[(2R,3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-methyl-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]methanesulfonamide
• SMILES: C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C)c1)[C@H](C)[C@H](NS(C)(=O)=O)C2)c1c(F)cccc1Cl
• InChI: InChI=1S/C27H28ClFN2O4S2/c1-17-7-5-8-22(13-17)37(34,35)31-19(3)25(30-36(4,32)33)16-21-12-11-20(15-26(21)31)14-18(2)27-23(28)9-6-10-24(27)29/h5-15,19,25,30H,16H2,1-4H3/b18-14+/t19-,25-/m1/s1
• InChIKey: YKWYAZVZOROTSI-ZHGQDKAASA-N
• XLogP: 5.41
• TPSA: 83.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.12
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(2R,3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-methyl-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]methanesulfonamide (CID 129293265) is N-[(2R,3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-methyl-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]methanesulfonamide.

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

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

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

The InChIKey is YKWYAZVZOROTSI-ZHGQDKAASA-N. The full InChI is InChI=1S/C27H28ClFN2O4S2/c1-17-7-5-8-22(13-17)37(34,35)31-19(3)25(30-36(4,32)33)16-21-12-11-20(15-26(21)31)14-18(2)27-23(28)9-6-10-24(27)29/h5-15,19,25,30H,16H2,1-4H3/b18-14+/t19-,25-/m1/s1.

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

N-[(2R,3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-methyl-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]methanesulfonamide has a molecular weight of 563.12 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-methyl-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]methanesulfonamide is sourced from PubChem (CID 129293265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).