N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-2-(trifluoromethoxy)benzamide

C22H15F3N2O3S — CID 46925842

IUPACN-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-2-(trifluoromethoxy)benzamide
SMILESCOc1ccc(Sc2ccc(NC(=O)c3ccccc3OC(F)(F)F)cc2C#N)cc1
InChIInChI=1S/C22H15F3N2O3S/c1-29-16-7-9-17(10-8-16)31-20-11-6-15(12-14(20)13-26)27-21(28)18-4-2-3-5-19(18)30-22(23,24)25/h2-12H,1H3,(H,27,28)
InChIKeyRDPFZMOFLXWVSK-UHFFFAOYSA-N
MW444.43 g/mol
LogP5.87
Rot. Bonds6

About N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-2-(trifluoromethoxy)benzamide

N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-2-(trifluoromethoxy)benzamide (PubChem CID 46925842) has the molecular formula C22H15F3N2O3S and a molecular weight of 444.43 g/mol. Its IUPAC name is N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-2-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-2-(trifluoromethoxy)benzamide
PubChem CID46925842
Molecular FormulaC22H15F3N2O3S
Molecular Weight444.43 g/mol
Exact Mass444.08
IUPAC NameN-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-2-(trifluoromethoxy)benzamide
SMILESCOc1ccc(Sc2ccc(NC(=O)c3ccccc3OC(F)(F)F)cc2C#N)cc1
InChIInChI=1S/C22H15F3N2O3S/c1-29-16-7-9-17(10-8-16)31-20-11-6-15(12-14(20)13-26)27-21(28)18-4-2-3-5-19(18)30-22(23,24)25/h2-12H,1H3,(H,27,28)
InChIKeyRDPFZMOFLXWVSK-UHFFFAOYSA-N
XLogP5.87
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.43
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-2-(trifluoromethoxy)benzamide?
The IUPAC name of N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-2-(trifluoromethoxy)benzamide (CID 46925842) is N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-2-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-2-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-2-(trifluoromethoxy)benzamide is COc1ccc(Sc2ccc(NC(=O)c3ccccc3OC(F)(F)F)cc2C#N)cc1.
What is the InChIKey of N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-2-(trifluoromethoxy)benzamide?
The InChIKey is RDPFZMOFLXWVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O3S/c1-29-16-7-9-17(10-8-16)31-20-11-6-15(12-14(20)13-26)27-21(28)18-4-2-3-5-19(18)30-22(23,24)25/h2-12H,1H3,(H,27,28).
What are the key properties of N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-2-(trifluoromethoxy)benzamide?
N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-2-(trifluoromethoxy)benzamide has a molecular weight of 444.43 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-(4-methoxyphenyl)sulfanylphenyl]-2-(trifluoromethoxy)benzamide is sourced from PubChem (CID 46925842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).