N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]-2,4,6-tri(propan-2-yl)-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide

C35H40F3NO5S2 — CID 90201839

About N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]-2,4,6-tri(propan-2-yl)-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide

N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]-2,4,6-tri(propan-2-yl)-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide (PubChem CID 90201839) has the molecular formula C35H40F3NO5S2 and a molecular weight of 675.84 g/mol. Its IUPAC name is N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]-2,4,6-tri(propan-2-yl)-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]-2,4,6-tri(propan-2-yl)-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide
• PubChem CID: 90201839
• Molecular Formula: C35H40F3NO5S2
• Molecular Weight: 675.84 g/mol
• Exact Mass: 675.23
• IUPAC Name: N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]-2,4,6-tri(propan-2-yl)-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide
• SMILES: CC(C)c1cc(C(C)C)c(S(=O)(=O)N(Cc2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)Cc2ccc(C(F)(F)F)o2)c(C(C)C)c1
• InChI: InChI=1S/C35H40F3NO5S2/c1-22(2)28-18-31(23(3)4)34(32(19-28)24(5)6)46(42,43)39(21-29-15-16-33(44-29)35(36,37)38)20-25-11-13-26(14-12-25)27-9-8-10-30(17-27)45(7,40)41/h8-19,22-24H,20-21H2,1-7H3
• InChIKey: DWTLSCJICHRRHG-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 84.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.84
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]-2,4,6-tri(propan-2-yl)-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide (CID 90201839) is N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]-2,4,6-tri(propan-2-yl)-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide.

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

The canonical SMILES for N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]-2,4,6-tri(propan-2-yl)-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide is CC(C)c1cc(C(C)C)c(S(=O)(=O)N(Cc2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)Cc2ccc(C(F)(F)F)o2)c(C(C)C)c1.

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

The InChIKey is DWTLSCJICHRRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40F3NO5S2/c1-22(2)28-18-31(23(3)4)34(32(19-28)24(5)6)46(42,43)39(21-29-15-16-33(44-29)35(36,37)38)20-25-11-13-26(14-12-25)27-9-8-10-30(17-27)45(7,40)41/h8-19,22-24H,20-21H2,1-7H3.

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

N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]-2,4,6-tri(propan-2-yl)-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide has a molecular weight of 675.84 g/mol, XLogP of 9.13, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]-2,4,6-tri(propan-2-yl)-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 90201839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).