4-methoxy-3,5-dimethyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzenesulfonamide

C18H20F3NO4S — CID 112823116

IUPAC4-methoxy-3,5-dimethyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzenesulfonamide
SMILESCOc1c(C)cc(S(=O)(=O)NCc2ccc(OCC(F)(F)F)cc2)cc1C
InChIInChI=1S/C18H20F3NO4S/c1-12-8-16(9-13(2)17(12)25-3)27(23,24)22-10-14-4-6-15(7-5-14)26-11-18(19,20)21/h4-9,22H,10-11H2,1-3H3
InChIKeyPGIGMWCNJHQCPK-UHFFFAOYSA-N
MW403.42 g/mol
LogP3.73
Rot. Bonds7

About 4-methoxy-3,5-dimethyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzenesulfonamide

4-methoxy-3,5-dimethyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzenesulfonamide (PubChem CID 112823116) has the molecular formula C18H20F3NO4S and a molecular weight of 403.42 g/mol. Its IUPAC name is 4-methoxy-3,5-dimethyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-3,5-dimethyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzenesulfonamide
PubChem CID112823116
Molecular FormulaC18H20F3NO4S
Molecular Weight403.42 g/mol
Exact Mass403.11
IUPAC Name4-methoxy-3,5-dimethyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzenesulfonamide
SMILESCOc1c(C)cc(S(=O)(=O)NCc2ccc(OCC(F)(F)F)cc2)cc1C
InChIInChI=1S/C18H20F3NO4S/c1-12-8-16(9-13(2)17(12)25-3)27(23,24)22-10-14-4-6-15(7-5-14)26-11-18(19,20)21/h4-9,22H,10-11H2,1-3H3
InChIKeyPGIGMWCNJHQCPK-UHFFFAOYSA-N
XLogP3.73
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzenesulfonamide
CID 31113443
N-[(3-fluoro-4-methylphenyl)methyl]-4-methoxy-3,5-dimethylbenzenesulfonamide
CID 112823083
N-[4-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfamoyl]phenyl]acetamide
CID 31113542
N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 31113519
N-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 3703506
N-[(4-ethoxyphenyl)methyl]-4-fluoro-3-methylbenzenesulfonamide
CID 95970982
N-[(4-methoxyphenyl)methyl]-3-methyl-4-propoxybenzenesulfonamide
CID 91669706
4-methoxy-3,5-dimethyl-N-(2-phenylethyl)benzenesulfonamide
CID 112822931
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide
CID 24625428
4-methoxy-3,5-dimethyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzenesulfonamide
CID 90588740
N-[(4-methoxyphenyl)methyl]-2,4,6-trimethylbenzenesulfonamide
CID 668979
4-ethoxy-N-[(4-fluoro-3-methylphenyl)methyl]benzenesulfonamide
CID 33040103

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3,5-dimethyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-3,5-dimethyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzenesulfonamide (CID 112823116) is 4-methoxy-3,5-dimethyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-3,5-dimethyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-3,5-dimethyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzenesulfonamide is COc1c(C)cc(S(=O)(=O)NCc2ccc(OCC(F)(F)F)cc2)cc1C.
What is the InChIKey of 4-methoxy-3,5-dimethyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzenesulfonamide?
The InChIKey is PGIGMWCNJHQCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO4S/c1-12-8-16(9-13(2)17(12)25-3)27(23,24)22-10-14-4-6-15(7-5-14)26-11-18(19,20)21/h4-9,22H,10-11H2,1-3H3.
What are the key properties of 4-methoxy-3,5-dimethyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzenesulfonamide?
4-methoxy-3,5-dimethyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzenesulfonamide has a molecular weight of 403.42 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3,5-dimethyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 112823116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).