4-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]benzenesulfonamide

C23H22F3NO3S — CID 25139967

IUPAC4-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(Oc2ccc(C(F)(F)F)cc2)c2ccccc2)cc1
InChIInChI=1S/C23H22F3NO3S/c1-17-7-13-21(14-8-17)31(28,29)27-16-15-22(18-5-3-2-4-6-18)30-20-11-9-19(10-12-20)23(24,25)26/h2-14,22,27H,15-16H2,1H3
InChIKeyHEJSEXDVUVGSFS-UHFFFAOYSA-N
MW449.49 g/mol
LogP5.50
Rot. Bonds8

About 4-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]benzenesulfonamide

4-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]benzenesulfonamide (PubChem CID 25139967) has the molecular formula C23H22F3NO3S and a molecular weight of 449.49 g/mol. Its IUPAC name is 4-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]benzenesulfonamide
PubChem CID25139967
Molecular FormulaC23H22F3NO3S
Molecular Weight449.49 g/mol
Exact Mass449.13
IUPAC Name4-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(Oc2ccc(C(F)(F)F)cc2)c2ccccc2)cc1
InChIInChI=1S/C23H22F3NO3S/c1-17-7-13-21(14-8-17)31(28,29)27-16-15-22(18-5-3-2-4-6-18)30-20-11-9-19(10-12-20)23(24,25)26/h2-14,22,27H,15-16H2,1H3
InChIKeyHEJSEXDVUVGSFS-UHFFFAOYSA-N
XLogP5.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.49
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-N-[3-(4-nitrophenoxy)-3-phenylpropyl]benzenesulfonamide
CID 25139826
N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine chloride
CID 44669843
4-methyl-N-[3-phenyl-3-(4-propan-2-yloxyphenyl)propyl]benzenesulfonamide
CID 3729209
N-deuterio-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 138402735
(Z)-but-2-enedioic acid;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 11281720
4-[3-(benzenesulfonamido)-1-phenoxypropyl]benzoic acid
CID 90733848
4-methyl-N-[3-(4-methylphenyl)-3-(4-propan-2-yloxyphenyl)propyl]benzenesulfonamide
CID 3739700
N-methyl-3-[4-(trifluoromethyl)phenoxy]-3-(3-tritiophenyl)propan-1-amine
CID 11758740
1-(3-chloro-1-phenylpropoxy)-4-(trifluoromethyl)benzene
CID 12851437
methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium
CID 15940193
4-[(4-methylphenyl)sulfonylamino]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]butanamide
CID 51965439
ethyl 2-[[3-(4-methylphenoxy)-3-phenylpropyl]-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]acetate
CID 59941162

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]benzenesulfonamide (CID 25139967) is 4-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCC(Oc2ccc(C(F)(F)F)cc2)c2ccccc2)cc1.
What is the InChIKey of 4-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]benzenesulfonamide?
The InChIKey is HEJSEXDVUVGSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO3S/c1-17-7-13-21(14-8-17)31(28,29)27-16-15-22(18-5-3-2-4-6-18)30-20-11-9-19(10-12-20)23(24,25)26/h2-14,22,27H,15-16H2,1H3.
What are the key properties of 4-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]benzenesulfonamide?
4-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]benzenesulfonamide has a molecular weight of 449.49 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]benzenesulfonamide is sourced from PubChem (CID 25139967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).