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

C29H27F4NO3S — CID 142451022

IUPACN-[[4-[3-(fluoromethyl)phenyl]phenyl]methyl]-2,4,6-trimethyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N(Cc2ccc(-c3cccc(CF)c3)cc2)Cc2ccc(C(F)(F)F)o2)c(C)c1
InChIInChI=1S/C29H27F4NO3S/c1-19-13-20(2)28(21(3)14-19)38(35,36)34(18-26-11-12-27(37-26)29(31,32)33)17-22-7-9-24(10-8-22)25-6-4-5-23(15-25)16-30/h4-15H,16-18H2,1-3H3
InChIKeyNRYOMFWYQFXULH-UHFFFAOYSA-N
MW545.60 g/mol
LogP7.75
Rot. Bonds8

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

N-[[4-[3-(fluoromethyl)phenyl]phenyl]methyl]-2,4,6-trimethyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide (PubChem CID 142451022) has the molecular formula C29H27F4NO3S and a molecular weight of 545.60 g/mol. Its IUPAC name is N-[[4-[3-(fluoromethyl)phenyl]phenyl]methyl]-2,4,6-trimethyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[4-[3-(fluoromethyl)phenyl]phenyl]methyl]-2,4,6-trimethyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide
PubChem CID142451022
Molecular FormulaC29H27F4NO3S
Molecular Weight545.60 g/mol
Exact Mass545.16
IUPAC NameN-[[4-[3-(fluoromethyl)phenyl]phenyl]methyl]-2,4,6-trimethyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N(Cc2ccc(-c3cccc(CF)c3)cc2)Cc2ccc(C(F)(F)F)o2)c(C)c1
InChIInChI=1S/C29H27F4NO3S/c1-19-13-20(2)28(21(3)14-19)38(35,36)34(18-26-11-12-27(37-26)29(31,32)33)17-22-7-9-24(10-8-22)25-6-4-5-23(15-25)16-30/h4-15H,16-18H2,1-3H3
InChIKeyNRYOMFWYQFXULH-UHFFFAOYSA-N
XLogP7.75
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.60
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(fluoromethyl)phenyl]phenyl]methyl]-2,4,6-trimethyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of N-[[4-[3-(fluoromethyl)phenyl]phenyl]methyl]-2,4,6-trimethyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide (CID 142451022) is N-[[4-[3-(fluoromethyl)phenyl]phenyl]methyl]-2,4,6-trimethyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[4-[3-(fluoromethyl)phenyl]phenyl]methyl]-2,4,6-trimethyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[4-[3-(fluoromethyl)phenyl]phenyl]methyl]-2,4,6-trimethyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide is Cc1cc(C)c(S(=O)(=O)N(Cc2ccc(-c3cccc(CF)c3)cc2)Cc2ccc(C(F)(F)F)o2)c(C)c1.
What is the InChIKey of N-[[4-[3-(fluoromethyl)phenyl]phenyl]methyl]-2,4,6-trimethyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide?
The InChIKey is NRYOMFWYQFXULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F4NO3S/c1-19-13-20(2)28(21(3)14-19)38(35,36)34(18-26-11-12-27(37-26)29(31,32)33)17-22-7-9-24(10-8-22)25-6-4-5-23(15-25)16-30/h4-15H,16-18H2,1-3H3.
What are the key properties of N-[[4-[3-(fluoromethyl)phenyl]phenyl]methyl]-2,4,6-trimethyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide?
N-[[4-[3-(fluoromethyl)phenyl]phenyl]methyl]-2,4,6-trimethyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide has a molecular weight of 545.60 g/mol, XLogP of 7.75, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(fluoromethyl)phenyl]phenyl]methyl]-2,4,6-trimethyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 142451022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).