N-[2-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]-1-phenylmethanesulfonamide

C28H24F6N2O4S2 — CID 59006749

About N-[2-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]-1-phenylmethanesulfonamide

N-[2-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]-1-phenylmethanesulfonamide (PubChem CID 59006749) has the molecular formula C28H24F6N2O4S2 and a molecular weight of 630.63 g/mol. Its IUPAC name is N-[2-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]-1-phenylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]-1-phenylmethanesulfonamide
• PubChem CID: 59006749
• Molecular Formula: C28H24F6N2O4S2
• Molecular Weight: 630.63 g/mol
• Exact Mass: 630.11
• IUPAC Name: N-[2-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]-1-phenylmethanesulfonamide
• SMILES: O=C(/C=C/c1ccc(Sc2ccccc2NS(=O)(=O)Cc2ccccc2)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1
• InChI: InChI=1S/C28H24F6N2O4S2/c29-27(30,31)25-20(11-13-24(37)36-14-16-40-17-15-36)10-12-23(26(25)28(32,33)34)41-22-9-5-4-8-21(22)35-42(38,39)18-19-6-2-1-3-7-19/h1-13,35H,14-18H2/b13-11+
• InChIKey: IOXOKLOPBZDAFY-ACCUITESSA-N
• XLogP: 6.69
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.63
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]-1-phenylmethanesulfonamide?

The IUPAC name of N-[2-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]-1-phenylmethanesulfonamide (CID 59006749) is N-[2-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]-1-phenylmethanesulfonamide.

What is the SMILES notation for N-[2-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]-1-phenylmethanesulfonamide?

The canonical SMILES for N-[2-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]-1-phenylmethanesulfonamide is O=C(/C=C/c1ccc(Sc2ccccc2NS(=O)(=O)Cc2ccccc2)c(C(F)(F)F)c1C(F)(F)F)N1CCOCC1.

What is the InChIKey of N-[2-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]-1-phenylmethanesulfonamide?

The InChIKey is IOXOKLOPBZDAFY-ACCUITESSA-N. The full InChI is InChI=1S/C28H24F6N2O4S2/c29-27(30,31)25-20(11-13-24(37)36-14-16-40-17-15-36)10-12-23(26(25)28(32,33)34)41-22-9-5-4-8-21(22)35-42(38,39)18-19-6-2-1-3-7-19/h1-13,35H,14-18H2/b13-11+.

What are the key properties of N-[2-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]-1-phenylmethanesulfonamide?

N-[2-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]-1-phenylmethanesulfonamide has a molecular weight of 630.63 g/mol, XLogP of 6.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 59006749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).