1,1,1-trifluoro-N-[3-[2-[[4-fluoro-3-(4-methoxyphenyl)phenyl]methoxy]ethyl]phenyl]methanesulfonamide

C23H21F4NO4S — CID 22340161

IUPAC1,1,1-trifluoro-N-[3-[2-[[4-fluoro-3-(4-methoxyphenyl)phenyl]methoxy]ethyl]phenyl]methanesulfonamide
SMILESCOc1ccc(-c2cc(COCCc3cccc(NS(=O)(=O)C(F)(F)F)c3)ccc2F)cc1
InChIInChI=1S/C23H21F4NO4S/c1-31-20-8-6-18(7-9-20)21-14-17(5-10-22(21)24)15-32-12-11-16-3-2-4-19(13-16)28-33(29,30)23(25,26)27/h2-10,13-14,28H,11-12,15H2,1H3
InChIKeyPKYUQXKOQHKDLG-UHFFFAOYSA-N
MW483.48 g/mol
LogP5.52
Rot. Bonds9

About 1,1,1-trifluoro-N-[3-[2-[[4-fluoro-3-(4-methoxyphenyl)phenyl]methoxy]ethyl]phenyl]methanesulfonamide

1,1,1-trifluoro-N-[3-[2-[[4-fluoro-3-(4-methoxyphenyl)phenyl]methoxy]ethyl]phenyl]methanesulfonamide (PubChem CID 22340161) has the molecular formula C23H21F4NO4S and a molecular weight of 483.48 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[3-[2-[[4-fluoro-3-(4-methoxyphenyl)phenyl]methoxy]ethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[3-[2-[[4-fluoro-3-(4-methoxyphenyl)phenyl]methoxy]ethyl]phenyl]methanesulfonamide
PubChem CID22340161
Molecular FormulaC23H21F4NO4S
Molecular Weight483.48 g/mol
Exact Mass483.11
IUPAC Name1,1,1-trifluoro-N-[3-[2-[[4-fluoro-3-(4-methoxyphenyl)phenyl]methoxy]ethyl]phenyl]methanesulfonamide
SMILESCOc1ccc(-c2cc(COCCc3cccc(NS(=O)(=O)C(F)(F)F)c3)ccc2F)cc1
InChIInChI=1S/C23H21F4NO4S/c1-31-20-8-6-18(7-9-20)21-14-17(5-10-22(21)24)15-32-12-11-16-3-2-4-19(13-16)28-33(29,30)23(25,26)27/h2-10,13-14,28H,11-12,15H2,1H3
InChIKeyPKYUQXKOQHKDLG-UHFFFAOYSA-N
XLogP5.52
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.48
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,1,1-trifluoro-N-[5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]naphthalen-2-yl]methanesulfonamide
CID 10051418
2-amino-3-methoxy-N-[3-[(4-methoxyphenyl)methoxymethyl]phenyl]propanamide;hydrochloride
CID 120987747
4-[2-[(4-methoxyphenyl)methoxy]ethyl]phenol
CID 22157586
1,1-diethyl-3-[3-[(4-methoxyphenyl)methoxymethyl]phenyl]urea
CID 56820488
methyl 4-[2-(3-fluorophenyl)ethoxymethyl]-2-(2-methylphenyl)benzoate
CID 59948421
4-fluoro-N-[3-[(4-fluorophenyl)methoxymethyl]phenyl]benzenesulfonamide
CID 1490745
1,1,2,2,2-pentafluoro-N-(4-methoxyphenyl)ethanesulfonamide
CID 129295019
2-[4-[2-[(4-methoxyphenyl)methoxy]ethyl]phenyl]benzonitrile
CID 21257477
4-(2,4-dichlorophenyl)-N-[3-(2-hydroxyethyl)phenyl]benzenesulfonamide
CID 25094423
3-fluoro-N-[2-[(3-methoxyphenyl)methoxy]ethyl]aniline
CID 62565551
6-(dimethylamino)-N-[3-[(4-methoxyphenyl)methoxymethyl]phenyl]pyridine-3-carboxamide
CID 86812770
3-[2-(4-methoxyphenyl)ethoxy]propane-1-sulfonic acid
CID 88727030

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[3-[2-[[4-fluoro-3-(4-methoxyphenyl)phenyl]methoxy]ethyl]phenyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[3-[2-[[4-fluoro-3-(4-methoxyphenyl)phenyl]methoxy]ethyl]phenyl]methanesulfonamide (CID 22340161) is 1,1,1-trifluoro-N-[3-[2-[[4-fluoro-3-(4-methoxyphenyl)phenyl]methoxy]ethyl]phenyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[3-[2-[[4-fluoro-3-(4-methoxyphenyl)phenyl]methoxy]ethyl]phenyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[3-[2-[[4-fluoro-3-(4-methoxyphenyl)phenyl]methoxy]ethyl]phenyl]methanesulfonamide is COc1ccc(-c2cc(COCCc3cccc(NS(=O)(=O)C(F)(F)F)c3)ccc2F)cc1.
What is the InChIKey of 1,1,1-trifluoro-N-[3-[2-[[4-fluoro-3-(4-methoxyphenyl)phenyl]methoxy]ethyl]phenyl]methanesulfonamide?
The InChIKey is PKYUQXKOQHKDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4NO4S/c1-31-20-8-6-18(7-9-20)21-14-17(5-10-22(21)24)15-32-12-11-16-3-2-4-19(13-16)28-33(29,30)23(25,26)27/h2-10,13-14,28H,11-12,15H2,1H3.
What are the key properties of 1,1,1-trifluoro-N-[3-[2-[[4-fluoro-3-(4-methoxyphenyl)phenyl]methoxy]ethyl]phenyl]methanesulfonamide?
1,1,1-trifluoro-N-[3-[2-[[4-fluoro-3-(4-methoxyphenyl)phenyl]methoxy]ethyl]phenyl]methanesulfonamide has a molecular weight of 483.48 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[3-[2-[[4-fluoro-3-(4-methoxyphenyl)phenyl]methoxy]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 22340161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).