N-[[4-[3-(3-hydroxybut-3-enylsulfonyl)phenyl]phenyl]methyl]-2,4,6-trimethyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide

C32H32F3NO6S2 — CID 160552828

About N-[[4-[3-(3-hydroxybut-3-enylsulfonyl)phenyl]phenyl]methyl]-2,4,6-trimethyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide

N-[[4-[3-(3-hydroxybut-3-enylsulfonyl)phenyl]phenyl]methyl]-2,4,6-trimethyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide (PubChem CID 160552828) has the molecular formula C32H32F3NO6S2 and a molecular weight of 647.74 g/mol. Its IUPAC name is N-[[4-[3-(3-hydroxybut-3-enylsulfonyl)phenyl]phenyl]methyl]-2,4,6-trimethyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[[4-[3-(3-hydroxybut-3-enylsulfonyl)phenyl]phenyl]methyl]-2,4,6-trimethyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide
• PubChem CID: 160552828
• Molecular Formula: C32H32F3NO6S2
• Molecular Weight: 647.74 g/mol
• Exact Mass: 647.16
• IUPAC Name: N-[[4-[3-(3-hydroxybut-3-enylsulfonyl)phenyl]phenyl]methyl]-2,4,6-trimethyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide
• SMILES: C=C(O)CCS(=O)(=O)c1cccc(-c2ccc(CN(Cc3ccc(C(F)(F)F)o3)S(=O)(=O)c3c(C)cc(C)cc3C)cc2)c1
• InChI: InChI=1S/C32H32F3NO6S2/c1-21-16-22(2)31(23(3)17-21)44(40,41)36(20-28-12-13-30(42-28)32(33,34)35)19-25-8-10-26(11-9-25)27-6-5-7-29(18-27)43(38,39)15-14-24(4)37/h5-13,16-18,37H,4,14-15,19-20H2,1-3H3
• InChIKey: MINQVCMTNFSTLZ-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 104.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.74
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(3-hydroxybut-3-enylsulfonyl)phenyl]phenyl]methyl]-2,4,6-trimethyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide?

The IUPAC name of N-[[4-[3-(3-hydroxybut-3-enylsulfonyl)phenyl]phenyl]methyl]-2,4,6-trimethyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide (CID 160552828) is N-[[4-[3-(3-hydroxybut-3-enylsulfonyl)phenyl]phenyl]methyl]-2,4,6-trimethyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide.

What is the SMILES notation for N-[[4-[3-(3-hydroxybut-3-enylsulfonyl)phenyl]phenyl]methyl]-2,4,6-trimethyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide?

The canonical SMILES for N-[[4-[3-(3-hydroxybut-3-enylsulfonyl)phenyl]phenyl]methyl]-2,4,6-trimethyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide is C=C(O)CCS(=O)(=O)c1cccc(-c2ccc(CN(Cc3ccc(C(F)(F)F)o3)S(=O)(=O)c3c(C)cc(C)cc3C)cc2)c1.

What is the InChIKey of N-[[4-[3-(3-hydroxybut-3-enylsulfonyl)phenyl]phenyl]methyl]-2,4,6-trimethyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide?

The InChIKey is MINQVCMTNFSTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3NO6S2/c1-21-16-22(2)31(23(3)17-21)44(40,41)36(20-28-12-13-30(42-28)32(33,34)35)19-25-8-10-26(11-9-25)27-6-5-7-29(18-27)43(38,39)15-14-24(4)37/h5-13,16-18,37H,4,14-15,19-20H2,1-3H3.

What are the key properties of N-[[4-[3-(3-hydroxybut-3-enylsulfonyl)phenyl]phenyl]methyl]-2,4,6-trimethyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide?

N-[[4-[3-(3-hydroxybut-3-enylsulfonyl)phenyl]phenyl]methyl]-2,4,6-trimethyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide has a molecular weight of 647.74 g/mol, XLogP of 7.52, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[3-(3-hydroxybut-3-enylsulfonyl)phenyl]phenyl]methyl]-2,4,6-trimethyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 160552828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).