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

C28H34F3NO3S — CID 145072365

IUPACethane;N-[4-(trifluoromethyl)phenyl]sulfanyl-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
SMILESCC.CC.COc1cc(/C=C\c2cccc(NSc3ccc(C(F)(F)F)cc3)c2)cc(OC)c1OC
InChIInChI=1S/C24H22F3NO3S.2C2H6/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;2*1-2/h4-15,28H,1-3H3;2*1-2H3/b8-7-;;
InChIKeyWAMKQAXZIXECKG-OTMFCZTRSA-N
MW521.65 g/mol
LogP9.07
Rot. Bonds8

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

ethane;N-[4-(trifluoromethyl)phenyl]sulfanyl-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline (PubChem CID 145072365) has the molecular formula C28H34F3NO3S and a molecular weight of 521.65 g/mol. Its IUPAC name is ethane;N-[4-(trifluoromethyl)phenyl]sulfanyl-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline.

Molecular Properties

Compound Nameethane;N-[4-(trifluoromethyl)phenyl]sulfanyl-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
PubChem CID145072365
Molecular FormulaC28H34F3NO3S
Molecular Weight521.65 g/mol
Exact Mass521.22
IUPAC Nameethane;N-[4-(trifluoromethyl)phenyl]sulfanyl-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
SMILESCC.CC.COc1cc(/C=C\c2cccc(NSc3ccc(C(F)(F)F)cc3)c2)cc(OC)c1OC
InChIInChI=1S/C24H22F3NO3S.2C2H6/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;2*1-2/h4-15,28H,1-3H3;2*1-2H3/b8-7-;;
InChIKeyWAMKQAXZIXECKG-OTMFCZTRSA-N
XLogP9.07
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.65
LogP ≤ 59.07
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

N-[4-(trifluoromethyl)phenyl]sulfanyl-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
CID 145072366
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
ethane;2-[(4-fluorophenyl)sulfanylamino]-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
CID 145072270
(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

Frequently Asked Questions

What is the IUPAC name of ethane;N-[4-(trifluoromethyl)phenyl]sulfanyl-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline?
The IUPAC name of ethane;N-[4-(trifluoromethyl)phenyl]sulfanyl-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline (CID 145072365) is ethane;N-[4-(trifluoromethyl)phenyl]sulfanyl-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline.
What is the SMILES notation for ethane;N-[4-(trifluoromethyl)phenyl]sulfanyl-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline?
The canonical SMILES for ethane;N-[4-(trifluoromethyl)phenyl]sulfanyl-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline is CC.CC.COc1cc(/C=C\c2cccc(NSc3ccc(C(F)(F)F)cc3)c2)cc(OC)c1OC.
What is the InChIKey of ethane;N-[4-(trifluoromethyl)phenyl]sulfanyl-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline?
The InChIKey is WAMKQAXZIXECKG-OTMFCZTRSA-N. The full InChI is InChI=1S/C24H22F3NO3S.2C2H6/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;2*1-2/h4-15,28H,1-3H3;2*1-2H3/b8-7-;;.
What are the key properties of ethane;N-[4-(trifluoromethyl)phenyl]sulfanyl-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline?
ethane;N-[4-(trifluoromethyl)phenyl]sulfanyl-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline has a molecular weight of 521.65 g/mol, XLogP of 9.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[4-(trifluoromethyl)phenyl]sulfanyl-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline is sourced from PubChem (CID 145072365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).