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

C51H55FN2O7S2 — CID 145072258

IUPACN-(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
SMILESCOc1cc(/C=C\c2ccccc2NSc2cccc(C(C)(C)C)c2)cc(OC)c1OC.COc1ccc(SNc2ccccc2/C=C\c2cc(OC)c(OC)c(OC)c2)cc1F
InChIInChI=1S/C27H31NO3S.C24H24FNO4S/c1-27(2,3)21-11-9-12-22(18-21)32-28-23-13-8-7-10-20(23)15-14-19-16-24(29-4)26(31-6)25(17-19)30-5;1-27-21-12-11-18(15-19(21)25)31-26-20-8-6-5-7-17(20)10-9-16-13-22(28-2)24(30-4)23(14-16)29-3/h7-18,28H,1-6H3;5-15,26H,1-4H3/b15-14-;10-9-
InChIKeyHUFAAIULQCGDMU-MVUUVZGESA-N
MW891.14 g/mol
LogP13.45
Rot. Bonds17

About 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

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 (PubChem CID 145072258) has the molecular formula C51H55FN2O7S2 and a molecular weight of 891.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID145072258
Molecular FormulaC51H55FN2O7S2
Molecular Weight891.14 g/mol
Exact Mass890.34
IUPAC NameN-(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
SMILESCOc1cc(/C=C\c2ccccc2NSc2cccc(C(C)(C)C)c2)cc(OC)c1OC.COc1ccc(SNc2ccccc2/C=C\c2cc(OC)c(OC)c(OC)c2)cc1F
InChIInChI=1S/C27H31NO3S.C24H24FNO4S/c1-27(2,3)21-11-9-12-22(18-21)32-28-23-13-8-7-10-20(23)15-14-19-16-24(29-4)26(31-6)25(17-19)30-5;1-27-21-12-11-18(15-19(21)25)31-26-20-8-6-5-7-17(20)10-9-16-13-22(28-2)24(30-4)23(14-16)29-3/h7-18,28H,1-6H3;5-15,26H,1-4H3/b15-14-;10-9-
InChIKeyHUFAAIULQCGDMU-MVUUVZGESA-N
XLogP13.45
TPSA88.67 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.14
LogP ≤ 513.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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;3-fluoro-2-methoxy-N-[3-(trifluoromethyl)phenyl]sulfanyl-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
CID 145072385
N-(3-aminophenyl)sulfanyl-2-fluoro-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
CID 145072399
5-[4,5-dimethoxy-2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]sulfanyl-2-methoxyphenol
CID 145072351
N-(4-chlorophenyl)sulfanyl-2-fluoro-3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
CID 145072205
N-(3-amino-4-methoxyphenyl)sulfanyl-2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
CID 145072245
N-[4-(trifluoromethyl)phenyl]sulfanyl-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
CID 145072366
ethane;N-[4-(trifluoromethyl)phenyl]sulfanyl-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
CID 145072365
3-tert-butyl-N-[2,3-dimethoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]benzenesulfonamide
CID 121315042
ethane;2-[(4-fluorophenyl)sulfanylamino]-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
CID 145072270
(E)-3-(3,4,5-trimethoxyphenyl)-N-[2-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359894
5-[(Z)-2-[2-[(3-fluoro-4-methoxyphenyl)sulfonylmethyl]phenyl]ethenyl]-1,2,3-trimethoxybenzene
CID 162078160
1,4-bis[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]naphthalene
CID 59742495

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(/C=C\c2ccccc2NSc2cccc(C(C)(C)C)c2)cc(OC)c1OC.COc1ccc(SNc2ccccc2/C=C\c2cc(OC)c(OC)c(OC)c2)cc1F.
What is the InChIKey of 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?
The InChIKey is HUFAAIULQCGDMU-MVUUVZGESA-N. The full InChI is InChI=1S/C27H31NO3S.C24H24FNO4S/c1-27(2,3)21-11-9-12-22(18-21)32-28-23-13-8-7-10-20(23)15-14-19-16-24(29-4)26(31-6)25(17-19)30-5;1-27-21-12-11-18(15-19(21)25)31-26-20-8-6-5-7-17(20)10-9-16-13-22(28-2)24(30-4)23(14-16)29-3/h7-18,28H,1-6H3;5-15,26H,1-4H3/b15-14-;10-9-.
What are the key properties of 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?
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 has a molecular weight of 891.14 g/mol, XLogP of 13.45, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145072258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).