N-[3-amino-4-(4-hydroxyphenyl)sulfanylphenyl]-3-(trifluoromethyl)benzamide

C20H15F3N2O2S — CID 66808611

IUPACN-[3-amino-4-(4-hydroxyphenyl)sulfanylphenyl]-3-(trifluoromethyl)benzamide
SMILESNc1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1Sc1ccc(O)cc1
InChIInChI=1S/C20H15F3N2O2S/c21-20(22,23)13-3-1-2-12(10-13)19(27)25-14-4-9-18(17(24)11-14)28-16-7-5-15(26)6-8-16/h1-11,26H,24H2,(H,25,27)
InChIKeyUBAUXVXNQOCLKG-UHFFFAOYSA-N
MW404.41 g/mol
LogP5.40
Rot. Bonds4

About N-[3-amino-4-(4-hydroxyphenyl)sulfanylphenyl]-3-(trifluoromethyl)benzamide

N-[3-amino-4-(4-hydroxyphenyl)sulfanylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 66808611) has the molecular formula C20H15F3N2O2S and a molecular weight of 404.41 g/mol. Its IUPAC name is N-[3-amino-4-(4-hydroxyphenyl)sulfanylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-amino-4-(4-hydroxyphenyl)sulfanylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID66808611
Molecular FormulaC20H15F3N2O2S
Molecular Weight404.41 g/mol
Exact Mass404.08
IUPAC NameN-[3-amino-4-(4-hydroxyphenyl)sulfanylphenyl]-3-(trifluoromethyl)benzamide
SMILESNc1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1Sc1ccc(O)cc1
InChIInChI=1S/C20H15F3N2O2S/c21-20(22,23)13-3-1-2-12(10-13)19(27)25-14-4-9-18(17(24)11-14)28-16-7-5-15(26)6-8-16/h1-11,26H,24H2,(H,25,27)
InChIKeyUBAUXVXNQOCLKG-UHFFFAOYSA-N
XLogP5.40
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.41
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-amino-4-[4-(dimethylamino)phenyl]sulfanylphenyl]-3-(trifluoromethyl)benzamide
CID 67040753
N-[3-amino-4-(4-butylphenyl)sulfanylphenyl]-3-(trifluoromethyl)benzamide
CID 174670841
N-[3-amino-4-(4-hydroxyphenyl)sulfanylphenyl]-2-chloro-4-(trifluoromethyl)benzamide
CID 67040728
4-acetamido-N-[3-amino-4-(4-hydroxyphenyl)sulfanylphenyl]benzamide
CID 67040240
4-amino-3-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 107073831
N-(3-methylsulfanylphenyl)-3-(trifluoromethyl)benzamide
CID 2665623
N-(3-cyano-4-methylsulfanylphenyl)-3-(trifluoromethyl)benzamide
CID 2769205
N-(3-bromo-4-fluorophenyl)-3-(trifluoromethyl)benzamide
CID 104779331
3-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzene-1,3-dicarboxamide
CID 46577065
N-[3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 2359720
3-acetamido-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 46513424
N-(3-formamidophenyl)-3-(trifluoromethyl)benzamide
CID 86646005

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-4-(4-hydroxyphenyl)sulfanylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-amino-4-(4-hydroxyphenyl)sulfanylphenyl]-3-(trifluoromethyl)benzamide (CID 66808611) is N-[3-amino-4-(4-hydroxyphenyl)sulfanylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-amino-4-(4-hydroxyphenyl)sulfanylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-amino-4-(4-hydroxyphenyl)sulfanylphenyl]-3-(trifluoromethyl)benzamide is Nc1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1Sc1ccc(O)cc1.
What is the InChIKey of N-[3-amino-4-(4-hydroxyphenyl)sulfanylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is UBAUXVXNQOCLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O2S/c21-20(22,23)13-3-1-2-12(10-13)19(27)25-14-4-9-18(17(24)11-14)28-16-7-5-15(26)6-8-16/h1-11,26H,24H2,(H,25,27).
What are the key properties of N-[3-amino-4-(4-hydroxyphenyl)sulfanylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-amino-4-(4-hydroxyphenyl)sulfanylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 404.41 g/mol, XLogP of 5.40, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-4-(4-hydroxyphenyl)sulfanylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 66808611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).