2-[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]benzamide

C17H13F3N2O2S — CID 134012371

IUPAC2-[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]benzamide
SMILESNC(=O)c1ccccc1NC(=O)/C=C/c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C17H13F3N2O2S/c18-17(19,20)25-12-8-5-11(6-9-12)7-10-15(23)22-14-4-2-1-3-13(14)16(21)24/h1-10H,(H2,21,24)(H,22,23)/b10-7+
InChIKeyWIDQHKJHTXWMEQ-JXMROGBWSA-N
MW366.36 g/mol
LogP4.05
Rot. Bonds5

About 2-[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]benzamide

2-[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]benzamide (PubChem CID 134012371) has the molecular formula C17H13F3N2O2S and a molecular weight of 366.36 g/mol. Its IUPAC name is 2-[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]benzamide.

Molecular Properties

Compound Name2-[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]benzamide
PubChem CID134012371
Molecular FormulaC17H13F3N2O2S
Molecular Weight366.36 g/mol
Exact Mass366.06
IUPAC Name2-[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]benzamide
SMILESNC(=O)c1ccccc1NC(=O)/C=C/c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C17H13F3N2O2S/c18-17(19,20)25-12-8-5-11(6-9-12)7-10-15(23)22-14-4-2-1-3-13(14)16(21)24/h1-10H,(H2,21,24)(H,22,23)/b10-7+
InChIKeyWIDQHKJHTXWMEQ-JXMROGBWSA-N
XLogP4.05
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-methyl-3-(propylsulfonylamino)phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 76870802
methyl (2S)-2-[3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoylamino]propanoate
CID 103598227
2-[[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 18863167
2-[3-(4-methylphenyl)prop-2-enoylamino]benzoic acid
CID 54292145
methyl 2-phenyl-2-[3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoylamino]acetate
CID 75927189
N-(3-nitrophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 71900011
(E)-N-(1-methylpyrazol-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 134026287
2-(3-phenylprop-2-enoylamino)benzoate
CID 6935692
2-[[(E)-4-hydroxybut-2-enoyl]amino]benzamide
CID 144832768
2-[[(E)-3-(6-fluoronaphthalen-2-yl)prop-2-enoyl]amino]benzoic acid
CID 22724720
ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]benzoate
CID 724690
[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 2518994

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]benzamide?
The IUPAC name of 2-[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]benzamide (CID 134012371) is 2-[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]benzamide.
What is the SMILES notation for 2-[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]benzamide?
The canonical SMILES for 2-[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]benzamide is NC(=O)c1ccccc1NC(=O)/C=C/c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 2-[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]benzamide?
The InChIKey is WIDQHKJHTXWMEQ-JXMROGBWSA-N. The full InChI is InChI=1S/C17H13F3N2O2S/c18-17(19,20)25-12-8-5-11(6-9-12)7-10-15(23)22-14-4-2-1-3-13(14)16(21)24/h1-10H,(H2,21,24)(H,22,23)/b10-7+.
What are the key properties of 2-[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]benzamide?
2-[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]benzamide has a molecular weight of 366.36 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]benzamide is sourced from PubChem (CID 134012371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).