2-[(4-methoxyphenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide

C22H21F3N2O3S — CID 175749223

IUPAC2-[(4-methoxyphenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide
SMILESCOc1ccc(Cc2cc(NCc3ccc(C(F)(F)F)cc3)ccc2S(N)(=O)=O)cc1
InChIInChI=1S/C22H21F3N2O3S/c1-30-20-9-4-15(5-10-20)12-17-13-19(8-11-21(17)31(26,28)29)27-14-16-2-6-18(7-3-16)22(23,24)25/h2-11,13,27H,12,14H2,1H3,(H2,26,28,29)
InChIKeyAPFBIGZHOIXECM-UHFFFAOYSA-N
MW450.48 g/mol
LogP4.56
Rot. Bonds7

About 2-[(4-methoxyphenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide

2-[(4-methoxyphenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide (PubChem CID 175749223) has the molecular formula C22H21F3N2O3S and a molecular weight of 450.48 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide
PubChem CID175749223
Molecular FormulaC22H21F3N2O3S
Molecular Weight450.48 g/mol
Exact Mass450.12
IUPAC Name2-[(4-methoxyphenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide
SMILESCOc1ccc(Cc2cc(NCc3ccc(C(F)(F)F)cc3)ccc2S(N)(=O)=O)cc1
InChIInChI=1S/C22H21F3N2O3S/c1-30-20-9-4-15(5-10-20)12-17-13-19(8-11-21(17)31(26,28)29)27-14-16-2-6-18(7-3-16)22(23,24)25/h2-11,13,27H,12,14H2,1H3,(H2,26,28,29)
InChIKeyAPFBIGZHOIXECM-UHFFFAOYSA-N
XLogP4.56
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(trideuteriomethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide
CID 175749214
2-(1-bromo-2,2,2-trifluoroethyl)-5-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide
CID 164595988
N-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 3703506
N-[2-(4-methoxyphenyl)ethyl]-4-(trifluoromethyl)aniline
CID 63535943
1-N-methyl-4-N-[[4-(trifluoromethyl)phenyl]methyl]benzene-1,4-diamine
CID 155032671
2-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 175046961
N-[(4-methoxyphenyl)methyl]-4-[(1S)-1-methylsulfonylethyl]aniline
CID 170160231
2-N-[(4-methoxyphenyl)methyl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112892604
3,4,5-trifluoro-N-[(4-methoxyphenyl)methyl]aniline
CID 62809233
N-[(4-methoxyphenyl)methyl]-3,4-dimethylaniline
CID 775241
4-N-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106770439
4-N-[(4-methoxyphenyl)methyl]-6-(trifluoromethyl)pyridine-2,4-diamine
CID 177043715

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide (CID 175749223) is 2-[(4-methoxyphenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide is COc1ccc(Cc2cc(NCc3ccc(C(F)(F)F)cc3)ccc2S(N)(=O)=O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide?
The InChIKey is APFBIGZHOIXECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O3S/c1-30-20-9-4-15(5-10-20)12-17-13-19(8-11-21(17)31(26,28)29)27-14-16-2-6-18(7-3-16)22(23,24)25/h2-11,13,27H,12,14H2,1H3,(H2,26,28,29).
What are the key properties of 2-[(4-methoxyphenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide?
2-[(4-methoxyphenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide has a molecular weight of 450.48 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide is sourced from PubChem (CID 175749223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).