N-[4-(trifluoromethyl)phenyl]sulfanyl-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline

C24H22F3NO3S — CID 145072366

IUPACN-[4-(trifluoromethyl)phenyl]sulfanyl-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
SMILESCOc1cc(/C=C\c2cccc(NSc3ccc(C(F)(F)F)cc3)c2)cc(OC)c1OC
InChIInChI=1S/C24H22F3NO3S/c1-29-21-14-17(15-22(30-2)23(21)31-3)8-7-16-5-4-6-19(13-16)28-32-20-11-9-18(10-12-20)24(25,26)27/h4-15,28H,1-3H3/b8-7-
InChIKeyYLPXLFKTWYMJQO-FPLPWBNLSA-N
MW461.51 g/mol
LogP7.02
Rot. Bonds8

About N-[4-(trifluoromethyl)phenyl]sulfanyl-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline

N-[4-(trifluoromethyl)phenyl]sulfanyl-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline (PubChem CID 145072366) has the molecular formula C24H22F3NO3S and a molecular weight of 461.51 g/mol. Its IUPAC name is N-[4-(trifluoromethyl)phenyl]sulfanyl-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline.

Molecular Properties

Compound NameN-[4-(trifluoromethyl)phenyl]sulfanyl-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
PubChem CID145072366
Molecular FormulaC24H22F3NO3S
Molecular Weight461.51 g/mol
Exact Mass461.13
IUPAC NameN-[4-(trifluoromethyl)phenyl]sulfanyl-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
SMILESCOc1cc(/C=C\c2cccc(NSc3ccc(C(F)(F)F)cc3)c2)cc(OC)c1OC
InChIInChI=1S/C24H22F3NO3S/c1-29-21-14-17(15-22(30-2)23(21)31-3)8-7-16-5-4-6-19(13-16)28-32-20-11-9-18(10-12-20)24(25,26)27/h4-15,28H,1-3H3/b8-7-
InChIKeyYLPXLFKTWYMJQO-FPLPWBNLSA-N
XLogP7.02
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.51
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;N-[4-(trifluoromethyl)phenyl]sulfanyl-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
CID 145072365
3-(trifluoromethyl)-N-[3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]benzenesulfonamide
CID 121315059
ethane;3-fluoro-2-methoxy-N-[3-(trifluoromethyl)phenyl]sulfanyl-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
CID 145072385
N-(3-tert-butylphenyl)sulfanyl-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline;N-(3-fluoro-4-methoxyphenyl)sulfanyl-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
CID 145072258
(E)-N-[2,3-dimethoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 135359940
N-(3-amino-4-methoxyphenyl)sulfanyl-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
CID 145072245
3-phenyl-N-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359677
3-methoxy-N-[3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]benzenesulfonamide;3-nitro-N-[3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]benzenesulfonamide;4-(trifluoromethoxy)-N-[3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]benzenesulfonamide;3-(trifluoromethyl)-N-[3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]benzenesulfonamide;4-(trifluoromethyl)-N-[3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]benzenesulfonamide
CID 158315962
N-(4-chlorophenyl)sulfanyl-2-fluoro-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
CID 145072205
1,2,3-trimethoxy-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene
CID 6296346
(E)-3-(3,4-dimethoxyphenyl)-N-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359720
3-chloro-N-[3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]benzenesulfonamide
CID 121314914

Frequently Asked Questions

What is the IUPAC name of N-[4-(trifluoromethyl)phenyl]sulfanyl-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline?
The IUPAC name of N-[4-(trifluoromethyl)phenyl]sulfanyl-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline (CID 145072366) is N-[4-(trifluoromethyl)phenyl]sulfanyl-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline.
What is the SMILES notation for N-[4-(trifluoromethyl)phenyl]sulfanyl-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline?
The canonical SMILES for N-[4-(trifluoromethyl)phenyl]sulfanyl-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline is COc1cc(/C=C\c2cccc(NSc3ccc(C(F)(F)F)cc3)c2)cc(OC)c1OC.
What is the InChIKey of N-[4-(trifluoromethyl)phenyl]sulfanyl-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline?
The InChIKey is YLPXLFKTWYMJQO-FPLPWBNLSA-N. The full InChI is InChI=1S/C24H22F3NO3S/c1-29-21-14-17(15-22(30-2)23(21)31-3)8-7-16-5-4-6-19(13-16)28-32-20-11-9-18(10-12-20)24(25,26)27/h4-15,28H,1-3H3/b8-7-.
What are the key properties of N-[4-(trifluoromethyl)phenyl]sulfanyl-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline?
N-[4-(trifluoromethyl)phenyl]sulfanyl-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline has a molecular weight of 461.51 g/mol, XLogP of 7.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(trifluoromethyl)phenyl]sulfanyl-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline is sourced from PubChem (CID 145072366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).