4-fluoro-N-[[4-[(4-methoxyphenyl)methoxy]-3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylbenzenesulfonamide

C29H25F4NO4S — CID 66868532

IUPAC4-fluoro-N-[[4-[(4-methoxyphenyl)methoxy]-3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylbenzenesulfonamide
SMILESCOc1ccc(COc2ccc(CN(C)S(=O)(=O)c3ccc(F)cc3)cc2-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C29H25F4NO4S/c1-34(39(35,36)26-13-9-24(30)10-14-26)18-21-8-15-28(38-19-20-6-11-25(37-2)12-7-20)27(16-21)22-4-3-5-23(17-22)29(31,32)33/h3-17H,18-19H2,1-2H3
InChIKeyXYRQMHMWIBYZTB-UHFFFAOYSA-N
MW559.58 g/mol
LogP6.92
Rot. Bonds9

About 4-fluoro-N-[[4-[(4-methoxyphenyl)methoxy]-3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylbenzenesulfonamide

4-fluoro-N-[[4-[(4-methoxyphenyl)methoxy]-3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylbenzenesulfonamide (PubChem CID 66868532) has the molecular formula C29H25F4NO4S and a molecular weight of 559.58 g/mol. Its IUPAC name is 4-fluoro-N-[[4-[(4-methoxyphenyl)methoxy]-3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[[4-[(4-methoxyphenyl)methoxy]-3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylbenzenesulfonamide
PubChem CID66868532
Molecular FormulaC29H25F4NO4S
Molecular Weight559.58 g/mol
Exact Mass559.14
IUPAC Name4-fluoro-N-[[4-[(4-methoxyphenyl)methoxy]-3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylbenzenesulfonamide
SMILESCOc1ccc(COc2ccc(CN(C)S(=O)(=O)c3ccc(F)cc3)cc2-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C29H25F4NO4S/c1-34(39(35,36)26-13-9-24(30)10-14-26)18-21-8-15-28(38-19-20-6-11-25(37-2)12-7-20)27(16-21)22-4-3-5-23(17-22)29(31,32)33/h3-17H,18-19H2,1-2H3
InChIKeyXYRQMHMWIBYZTB-UHFFFAOYSA-N
XLogP6.92
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.58
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-fluoro-N-[[4-[(4-methoxyphenyl)methoxy]-3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylbenzenesulfonamide with MolForge

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Related Compounds

4-fluoro-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 112787889
2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(3-hydroxyphenyl)phenoxy]acetic acid
CID 67528252
2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-[5-(trifluoromethyl)-3-pyridinyl]phenoxy]acetic acid
CID 46898400
2-[4-[[(4-methoxyphenyl)sulfinyl-methylamino]methyl]-2-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
CID 70845568
4-methoxy-N-[2-phenylmethoxy-4-(trifluoromethyl)phenyl]-N-propan-2-ylbenzenesulfonamide
CID 141001977
2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(1-oxidopyridin-1-ium-3-yl)phenoxy]acetic acid
CID 67527728
N-[2-(4-methoxyphenoxy)ethyl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide
CID 39795004
2-[4-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-2-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
CID 67527773
2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(1H-indol-6-yl)phenoxy]acetic acid
CID 46898637
N-[[3-[2-hydroxy-5-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylbenzenesulfonamide
CID 68737669
2-[4-[[(3-fluorophenyl)sulfonyl-methylamino]methyl]-2-(3-methylsulfonylphenyl)phenoxy]acetic acid
CID 67528281
4-methoxy-N-prop-2-enyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 112787907

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[4-[(4-methoxyphenyl)methoxy]-3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-fluoro-N-[[4-[(4-methoxyphenyl)methoxy]-3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylbenzenesulfonamide (CID 66868532) is 4-fluoro-N-[[4-[(4-methoxyphenyl)methoxy]-3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[[4-[(4-methoxyphenyl)methoxy]-3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[[4-[(4-methoxyphenyl)methoxy]-3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylbenzenesulfonamide is COc1ccc(COc2ccc(CN(C)S(=O)(=O)c3ccc(F)cc3)cc2-c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-fluoro-N-[[4-[(4-methoxyphenyl)methoxy]-3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylbenzenesulfonamide?
The InChIKey is XYRQMHMWIBYZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F4NO4S/c1-34(39(35,36)26-13-9-24(30)10-14-26)18-21-8-15-28(38-19-20-6-11-25(37-2)12-7-20)27(16-21)22-4-3-5-23(17-22)29(31,32)33/h3-17H,18-19H2,1-2H3.
What are the key properties of 4-fluoro-N-[[4-[(4-methoxyphenyl)methoxy]-3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylbenzenesulfonamide?
4-fluoro-N-[[4-[(4-methoxyphenyl)methoxy]-3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylbenzenesulfonamide has a molecular weight of 559.58 g/mol, XLogP of 6.92, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[4-[(4-methoxyphenyl)methoxy]-3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 66868532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).