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

C31H30F3NO4S — CID 161401954

IUPAC2,4,6-trimethyl-N-[[4-[3-(2-oxopropyl)phenyl]phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide
SMILESCC(=O)Cc1cccc(-c2ccc(CN(Cc3ccc(C(F)(F)F)o3)S(=O)(=O)c3c(C)cc(C)cc3C)cc2)c1
InChIInChI=1S/C31H30F3NO4S/c1-20-14-21(2)30(22(3)15-20)40(37,38)35(19-28-12-13-29(39-28)31(32,33)34)18-24-8-10-26(11-9-24)27-7-5-6-25(17-27)16-23(4)36/h5-15,17H,16,18-19H2,1-4H3
InChIKeyDQZFRVSYHBAATG-UHFFFAOYSA-N
MW569.65 g/mol
LogP7.41
Rot. Bonds9

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

2,4,6-trimethyl-N-[[4-[3-(2-oxopropyl)phenyl]phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide (PubChem CID 161401954) has the molecular formula C31H30F3NO4S and a molecular weight of 569.65 g/mol. Its IUPAC name is 2,4,6-trimethyl-N-[[4-[3-(2-oxopropyl)phenyl]phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4,6-trimethyl-N-[[4-[3-(2-oxopropyl)phenyl]phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide
PubChem CID161401954
Molecular FormulaC31H30F3NO4S
Molecular Weight569.65 g/mol
Exact Mass569.18
IUPAC Name2,4,6-trimethyl-N-[[4-[3-(2-oxopropyl)phenyl]phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide
SMILESCC(=O)Cc1cccc(-c2ccc(CN(Cc3ccc(C(F)(F)F)o3)S(=O)(=O)c3c(C)cc(C)cc3C)cc2)c1
InChIInChI=1S/C31H30F3NO4S/c1-20-14-21(2)30(22(3)15-20)40(37,38)35(19-28-12-13-29(39-28)31(32,33)34)18-24-8-10-26(11-9-24)27-7-5-6-25(17-27)16-23(4)36/h5-15,17H,16,18-19H2,1-4H3
InChIKeyDQZFRVSYHBAATG-UHFFFAOYSA-N
XLogP7.41
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.65
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-N-[[4-[3-(2-oxopropyl)phenyl]phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 2,4,6-trimethyl-N-[[4-[3-(2-oxopropyl)phenyl]phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide (CID 161401954) is 2,4,6-trimethyl-N-[[4-[3-(2-oxopropyl)phenyl]phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 2,4,6-trimethyl-N-[[4-[3-(2-oxopropyl)phenyl]phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 2,4,6-trimethyl-N-[[4-[3-(2-oxopropyl)phenyl]phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide is CC(=O)Cc1cccc(-c2ccc(CN(Cc3ccc(C(F)(F)F)o3)S(=O)(=O)c3c(C)cc(C)cc3C)cc2)c1.
What is the InChIKey of 2,4,6-trimethyl-N-[[4-[3-(2-oxopropyl)phenyl]phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide?
The InChIKey is DQZFRVSYHBAATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3NO4S/c1-20-14-21(2)30(22(3)15-20)40(37,38)35(19-28-12-13-29(39-28)31(32,33)34)18-24-8-10-26(11-9-24)27-7-5-6-25(17-27)16-23(4)36/h5-15,17H,16,18-19H2,1-4H3.
What are the key properties of 2,4,6-trimethyl-N-[[4-[3-(2-oxopropyl)phenyl]phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide?
2,4,6-trimethyl-N-[[4-[3-(2-oxopropyl)phenyl]phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide has a molecular weight of 569.65 g/mol, XLogP of 7.41, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-N-[[4-[3-(2-oxopropyl)phenyl]phenyl]methyl]-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 161401954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).