3-cyano-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(sulfanyl)amino]benzamide

C17H16FN3OS — CID 89003540

IUPAC3-cyano-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(sulfanyl)amino]benzamide
SMILESC[C@@H](NC(=O)c1cc(C#N)cc(N(C)S)c1)c1ccc(F)cc1
InChIInChI=1S/C17H16FN3OS/c1-11(13-3-5-15(18)6-4-13)20-17(22)14-7-12(10-19)8-16(9-14)21(2)23/h3-9,11,23H,1-2H3,(H,20,22)/t11-/m1/s1
InChIKeyGZVWDDDKHPMYRB-LLVKDONJSA-N
MW329.40 g/mol
LogP3.47
Rot. Bonds4

About 3-cyano-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(sulfanyl)amino]benzamide

3-cyano-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(sulfanyl)amino]benzamide (PubChem CID 89003540) has the molecular formula C17H16FN3OS and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-cyano-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(sulfanyl)amino]benzamide.

Molecular Properties

Compound Name3-cyano-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(sulfanyl)amino]benzamide
PubChem CID89003540
Molecular FormulaC17H16FN3OS
Molecular Weight329.40 g/mol
Exact Mass329.10
IUPAC Name3-cyano-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(sulfanyl)amino]benzamide
SMILESC[C@@H](NC(=O)c1cc(C#N)cc(N(C)S)c1)c1ccc(F)cc1
InChIInChI=1S/C17H16FN3OS/c1-11(13-3-5-15(18)6-4-13)20-17(22)14-7-12(10-19)8-16(9-14)21(2)23/h3-9,11,23H,1-2H3,(H,20,22)/t11-/m1/s1
InChIKeyGZVWDDDKHPMYRB-LLVKDONJSA-N
XLogP3.47
TPSA56.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3,5-difluoro-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 43906716
3-[methyl(sulfanyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoic acid
CID 88881280
3-(dimethylsulfamoyl)-N-[1-(4-fluorophenyl)ethyl]-4,5-dimethylbenzamide
CID 134028865
3-cyano-N-[1-(4-methylphenyl)ethyl]benzamide
CID 60739766
2-bromo-N-[1-(4-cyanophenyl)ethyl]-5-fluorobenzamide
CID 60736786
3-cyano-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide
CID 42959635
4-cyano-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide
CID 43010261
[3-bromo-5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-N-methylanilino]methanesulfinic acid
CID 174505450
3-(2-cyanophenyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide
CID 141117062
4-bromo-3-(dimethylamino)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide
CID 90385105
4-bromo-3-(dimethylamino)-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 118662968
4-tert-butyl-N-[(1S)-1-(4-fluorophenyl)ethyl]benzamide
CID 95795806

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(sulfanyl)amino]benzamide?
The IUPAC name of 3-cyano-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(sulfanyl)amino]benzamide (CID 89003540) is 3-cyano-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(sulfanyl)amino]benzamide.
What is the SMILES notation for 3-cyano-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(sulfanyl)amino]benzamide?
The canonical SMILES for 3-cyano-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(sulfanyl)amino]benzamide is C[C@@H](NC(=O)c1cc(C#N)cc(N(C)S)c1)c1ccc(F)cc1.
What is the InChIKey of 3-cyano-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(sulfanyl)amino]benzamide?
The InChIKey is GZVWDDDKHPMYRB-LLVKDONJSA-N. The full InChI is InChI=1S/C17H16FN3OS/c1-11(13-3-5-15(18)6-4-13)20-17(22)14-7-12(10-19)8-16(9-14)21(2)23/h3-9,11,23H,1-2H3,(H,20,22)/t11-/m1/s1.
What are the key properties of 3-cyano-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(sulfanyl)amino]benzamide?
3-cyano-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(sulfanyl)amino]benzamide has a molecular weight of 329.40 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(sulfanyl)amino]benzamide is sourced from PubChem (CID 89003540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).