2-N-[1-(N-cyano-S-methylsulfinimidoyl)propan-2-yl]-3-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide

C21H21F3N4O2S — CID 123270019

IUPAC2-N-[1-(N-cyano-S-methylsulfinimidoyl)propan-2-yl]-3-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide
SMILESCc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1C(=O)NC(C)C/S(C)=N/C#N
InChIInChI=1S/C21H21F3N4O2S/c1-13-6-4-9-17(18(13)20(30)27-14(2)11-31(3)26-12-25)19(29)28-16-8-5-7-15(10-16)21(22,23)24/h4-10,14H,11H2,1-3H3,(H,27,30)(H,28,29)
InChIKeyGZEZFFKEHFOWBP-UHFFFAOYSA-N
MW450.49 g/mol
LogP4.30
Rot. Bonds6

About 2-N-[1-(N-cyano-S-methylsulfinimidoyl)propan-2-yl]-3-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide

2-N-[1-(N-cyano-S-methylsulfinimidoyl)propan-2-yl]-3-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide (PubChem CID 123270019) has the molecular formula C21H21F3N4O2S and a molecular weight of 450.49 g/mol. Its IUPAC name is 2-N-[1-(N-cyano-S-methylsulfinimidoyl)propan-2-yl]-3-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide.

Molecular Properties

Compound Name2-N-[1-(N-cyano-S-methylsulfinimidoyl)propan-2-yl]-3-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide
PubChem CID123270019
Molecular FormulaC21H21F3N4O2S
Molecular Weight450.49 g/mol
Exact Mass450.13
IUPAC Name2-N-[1-(N-cyano-S-methylsulfinimidoyl)propan-2-yl]-3-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide
SMILESCc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1C(=O)NC(C)C/S(C)=N/C#N
InChIInChI=1S/C21H21F3N4O2S/c1-13-6-4-9-17(18(13)20(30)27-14(2)11-31(3)26-12-25)19(29)28-16-8-5-7-15(10-16)21(22,23)24/h4-10,14H,11H2,1-3H3,(H,27,30)(H,28,29)
InChIKeyGZEZFFKEHFOWBP-UHFFFAOYSA-N
XLogP4.30
TPSA94.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

cyanamide;ethane;3-methyl-2-N-(1-methylsulfanylpropan-2-yl)-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide
CID 144744588
3-methyl-2-N-(1-methylsulfanylpropan-2-yl)-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide
CID 123790191
2-benzyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 2399730
2-[(R)-(2-cyanophenyl)sulfinyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 40822561
2,3,5,6-tetrafluoro-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 170317070
N-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-3-methylbenzamide
CID 57459273
2-[[2-methyl-3-(methylamino)propanoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide;hydrochloride
CID 119752461
3-[[2-[3-(butan-2-ylcarbamoyl)anilino]-2-oxoethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54844325
4-methyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 110860828
2-hydroxy-3-methyl-N-[[4-oxo-4-[3-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide
CID 2889180
2-methyl-3-[[(2S)-2-phenylpropanoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 124680099
6-methyl-4-oxo-N-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide
CID 110860870

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(N-cyano-S-methylsulfinimidoyl)propan-2-yl]-3-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide?
The IUPAC name of 2-N-[1-(N-cyano-S-methylsulfinimidoyl)propan-2-yl]-3-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide (CID 123270019) is 2-N-[1-(N-cyano-S-methylsulfinimidoyl)propan-2-yl]-3-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide.
What is the SMILES notation for 2-N-[1-(N-cyano-S-methylsulfinimidoyl)propan-2-yl]-3-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide?
The canonical SMILES for 2-N-[1-(N-cyano-S-methylsulfinimidoyl)propan-2-yl]-3-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide is Cc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1C(=O)NC(C)C/S(C)=N/C#N.
What is the InChIKey of 2-N-[1-(N-cyano-S-methylsulfinimidoyl)propan-2-yl]-3-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide?
The InChIKey is GZEZFFKEHFOWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2S/c1-13-6-4-9-17(18(13)20(30)27-14(2)11-31(3)26-12-25)19(29)28-16-8-5-7-15(10-16)21(22,23)24/h4-10,14H,11H2,1-3H3,(H,27,30)(H,28,29).
What are the key properties of 2-N-[1-(N-cyano-S-methylsulfinimidoyl)propan-2-yl]-3-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide?
2-N-[1-(N-cyano-S-methylsulfinimidoyl)propan-2-yl]-3-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide has a molecular weight of 450.49 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(N-cyano-S-methylsulfinimidoyl)propan-2-yl]-3-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide is sourced from PubChem (CID 123270019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).