2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide

C19H19F3N2O2S — CID 24685268

IUPAC2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCc1cccc(NC(=O)CSCC(=O)NCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C19H19F3N2O2S/c1-13-4-2-7-16(8-13)24-18(26)12-27-11-17(25)23-10-14-5-3-6-15(9-14)19(20,21)22/h2-9H,10-12H2,1H3,(H,23,25)(H,24,26)
InChIKeyMBQIABJOWRHAOK-UHFFFAOYSA-N
MW396.43 g/mol
LogP4.00
Rot. Bonds7

About 2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide

2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 24685268) has the molecular formula C19H19F3N2O2S and a molecular weight of 396.43 g/mol. Its IUPAC name is 2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID24685268
Molecular FormulaC19H19F3N2O2S
Molecular Weight396.43 g/mol
Exact Mass396.11
IUPAC Name2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCc1cccc(NC(=O)CSCC(=O)NCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C19H19F3N2O2S/c1-13-4-2-7-16(8-13)24-18(26)12-27-11-17(25)23-10-14-5-3-6-15(9-14)19(20,21)22/h2-9H,10-12H2,1H3,(H,23,25)(H,24,26)
InChIKeyMBQIABJOWRHAOK-UHFFFAOYSA-N
XLogP4.00
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide (CID 24685268) is 2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide is Cc1cccc(NC(=O)CSCC(=O)NCc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is MBQIABJOWRHAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O2S/c1-13-4-2-7-16(8-13)24-18(26)12-27-11-17(25)23-10-14-5-3-6-15(9-14)19(20,21)22/h2-9H,10-12H2,1H3,(H,23,25)(H,24,26).
What are the key properties of 2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 396.43 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 24685268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).