4-methoxy-N-[(S)-[(2R,3S)-3-oxo-1,3λ4-benzoxathiol-2-yl]-[4-(trifluoromethyl)phenyl]methyl]aniline

C22H18F3NO3S — CID 11133829

IUPAC4-methoxy-N-[(S)-[(2R,3S)-3-oxo-1,3λ4-benzoxathiol-2-yl]-[4-(trifluoromethyl)phenyl]methyl]aniline
SMILESCOc1ccc(N[C@@H](c2ccc(C(F)(F)F)cc2)[C@@H]2Oc3ccccc3[S@@]2=O)cc1
InChIInChI=1S/C22H18F3NO3S/c1-28-17-12-10-16(11-13-17)26-20(14-6-8-15(9-7-14)22(23,24)25)21-29-18-4-2-3-5-19(18)30(21)27/h2-13,20-21,26H,1H3/t20-,21+,30-/m0/s1
InChIKeyAPPQBMMCXCOSDA-NOUQMAPCSA-N
MW433.45 g/mol
LogP5.39
Rot. Bonds5

About 4-methoxy-N-[(S)-[(2R,3S)-3-oxo-1,3λ4-benzoxathiol-2-yl]-[4-(trifluoromethyl)phenyl]methyl]aniline

4-methoxy-N-[(S)-[(2R,3S)-3-oxo-1,3λ4-benzoxathiol-2-yl]-[4-(trifluoromethyl)phenyl]methyl]aniline (PubChem CID 11133829) has the molecular formula C22H18F3NO3S and a molecular weight of 433.45 g/mol. Its IUPAC name is 4-methoxy-N-[(S)-[(2R,3S)-3-oxo-1,3λ4-benzoxathiol-2-yl]-[4-(trifluoromethyl)phenyl]methyl]aniline.

Molecular Properties

Compound Name4-methoxy-N-[(S)-[(2R,3S)-3-oxo-1,3λ4-benzoxathiol-2-yl]-[4-(trifluoromethyl)phenyl]methyl]aniline
PubChem CID11133829
Molecular FormulaC22H18F3NO3S
Molecular Weight433.45 g/mol
Exact Mass433.10
IUPAC Name4-methoxy-N-[(S)-[(2R,3S)-3-oxo-1,3λ4-benzoxathiol-2-yl]-[4-(trifluoromethyl)phenyl]methyl]aniline
SMILESCOc1ccc(N[C@@H](c2ccc(C(F)(F)F)cc2)[C@@H]2Oc3ccccc3[S@@]2=O)cc1
InChIInChI=1S/C22H18F3NO3S/c1-28-17-12-10-16(11-13-17)26-20(14-6-8-15(9-7-14)22(23,24)25)21-29-18-4-2-3-5-19(18)30(21)27/h2-13,20-21,26H,1H3/t20-,21+,30-/m0/s1
InChIKeyAPPQBMMCXCOSDA-NOUQMAPCSA-N
XLogP5.39
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.45
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 4-methoxy-N-[(S)-[(2R,3S)-3-oxo-1,3λ4-benzoxathiol-2-yl]-[4-(trifluoromethyl)phenyl]methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methoxy-N-[(R)-(4-methylphenyl)-[(2S)-3-oxo-1,3λ4-benzoxathiol-2-yl]methyl]aniline
CID 101208168
4-methoxy-N-[(S)-[(2R)-3-oxo-1,3λ4-benzoxathiol-2-yl]-thiophen-2-ylmethyl]aniline
CID 101208191
(1R,2R)-N,N'-bis(4-methoxyphenyl)-1,2-bis[4-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 46223762
4-[(R)-(4-methoxyanilino)-[(2S)-1-oxo-2,3-dihydro-1-benzothiophen-2-yl]methyl]-N,N-dimethylaniline
CID 102406083
(2S)-4-(4-methoxyphenyl)sulfonyl-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080908
2-[(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]-1,3-dithiane 1-oxide
CID 102424915
(2R)-2-[(S)-(4-methoxyanilino)-phenylmethyl]-4-methyl-2H-furan-5-one
CID 100993365
ethyl 2-fluoro-3-(4-methoxyanilino)-3-[4-(trifluoromethyl)phenyl]propanoate
CID 71608922
N-[cyclopropyl-(4-methylphenyl)methyl]-4-methoxyaniline
CID 43765997
(2R)-2-[(S)-anilino-[4-(trifluoromethyl)phenyl]methyl]cyclohexan-1-one
CID 102075036
N-[cyclopropyl-(4-methoxyphenyl)methyl]-3-methoxyaniline
CID 43765565
N-[1-(4-tert-butylphenyl)ethyl]-4-methoxyaniline
CID 10379104

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(S)-[(2R,3S)-3-oxo-1,3λ4-benzoxathiol-2-yl]-[4-(trifluoromethyl)phenyl]methyl]aniline?
The IUPAC name of 4-methoxy-N-[(S)-[(2R,3S)-3-oxo-1,3λ4-benzoxathiol-2-yl]-[4-(trifluoromethyl)phenyl]methyl]aniline (CID 11133829) is 4-methoxy-N-[(S)-[(2R,3S)-3-oxo-1,3λ4-benzoxathiol-2-yl]-[4-(trifluoromethyl)phenyl]methyl]aniline.
What is the SMILES notation for 4-methoxy-N-[(S)-[(2R,3S)-3-oxo-1,3λ4-benzoxathiol-2-yl]-[4-(trifluoromethyl)phenyl]methyl]aniline?
The canonical SMILES for 4-methoxy-N-[(S)-[(2R,3S)-3-oxo-1,3λ4-benzoxathiol-2-yl]-[4-(trifluoromethyl)phenyl]methyl]aniline is COc1ccc(N[C@@H](c2ccc(C(F)(F)F)cc2)[C@@H]2Oc3ccccc3[S@@]2=O)cc1.
What is the InChIKey of 4-methoxy-N-[(S)-[(2R,3S)-3-oxo-1,3λ4-benzoxathiol-2-yl]-[4-(trifluoromethyl)phenyl]methyl]aniline?
The InChIKey is APPQBMMCXCOSDA-NOUQMAPCSA-N. The full InChI is InChI=1S/C22H18F3NO3S/c1-28-17-12-10-16(11-13-17)26-20(14-6-8-15(9-7-14)22(23,24)25)21-29-18-4-2-3-5-19(18)30(21)27/h2-13,20-21,26H,1H3/t20-,21+,30-/m0/s1.
What are the key properties of 4-methoxy-N-[(S)-[(2R,3S)-3-oxo-1,3λ4-benzoxathiol-2-yl]-[4-(trifluoromethyl)phenyl]methyl]aniline?
4-methoxy-N-[(S)-[(2R,3S)-3-oxo-1,3λ4-benzoxathiol-2-yl]-[4-(trifluoromethyl)phenyl]methyl]aniline has a molecular weight of 433.45 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(S)-[(2R,3S)-3-oxo-1,3λ4-benzoxathiol-2-yl]-[4-(trifluoromethyl)phenyl]methyl]aniline is sourced from PubChem (CID 11133829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).