4-[[3-(2-fluorophenyl)sulfanylpropanoylamino]methyl]-N-methylbenzamide

C18H19FN2O2S — CID 134007376

IUPAC4-[[3-(2-fluorophenyl)sulfanylpropanoylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CNC(=O)CCSc2ccccc2F)cc1
InChIInChI=1S/C18H19FN2O2S/c1-20-18(23)14-8-6-13(7-9-14)12-21-17(22)10-11-24-16-5-3-2-4-15(16)19/h2-9H,10-12H2,1H3,(H,20,23)(H,21,22)
InChIKeyWXNDQRPWLWBMES-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.98
Rot. Bonds7

About 4-[[3-(2-fluorophenyl)sulfanylpropanoylamino]methyl]-N-methylbenzamide

4-[[3-(2-fluorophenyl)sulfanylpropanoylamino]methyl]-N-methylbenzamide (PubChem CID 134007376) has the molecular formula C18H19FN2O2S and a molecular weight of 346.43 g/mol. Its IUPAC name is 4-[[3-(2-fluorophenyl)sulfanylpropanoylamino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[3-(2-fluorophenyl)sulfanylpropanoylamino]methyl]-N-methylbenzamide
PubChem CID134007376
Molecular FormulaC18H19FN2O2S
Molecular Weight346.43 g/mol
Exact Mass346.12
IUPAC Name4-[[3-(2-fluorophenyl)sulfanylpropanoylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CNC(=O)CCSc2ccccc2F)cc1
InChIInChI=1S/C18H19FN2O2S/c1-20-18(23)14-8-6-13(7-9-14)12-21-17(22)10-11-24-16-5-3-2-4-15(16)19/h2-9H,10-12H2,1H3,(H,20,23)(H,21,22)
InChIKeyWXNDQRPWLWBMES-UHFFFAOYSA-N
XLogP2.98
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-fluorophenyl)sulfanyl-N-[2-(methylamino)ethyl]propanamide
CID 119502265
3-(2-fluorophenyl)sulfanyl-N-[(2R)-2-hydroxypropyl]propanamide
CID 83032259
2-(2-fluorophenyl)sulfanyl-N-[[4-(hydroxymethyl)phenyl]methyl]acetamide
CID 107232672
N-[2-[3-(2-fluorophenyl)sulfanylpropanoylamino]ethyl]furan-2-carboxamide
CID 34452082
3-(2-fluorophenyl)sulfanylpropanehydrazide
CID 43236853
2-[[2-[3-(2-fluorophenyl)sulfanylpropanoylamino]acetyl]amino]acetic acid
CID 43465386
4-[(6-aminohexanoylamino)methyl]-N-methylbenzamide
CID 61251692
N-(4-acetylphenyl)-3-(2-fluorophenyl)sulfanylpropanamide
CID 26465630
4-[(2-fluoroanilino)methyl]-N-methylbenzamide
CID 54888541
ethane;N-methyl-4-[(propanoylamino)methyl]benzamide
CID 145404666
4-[3-(2-chlorophenyl)sulfanylpropanoylamino]-N-methylbenzamide
CID 26679666
4-[3-(2-fluorophenyl)sulfanylpropanoylamino]benzamide
CID 26465908

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-fluorophenyl)sulfanylpropanoylamino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[3-(2-fluorophenyl)sulfanylpropanoylamino]methyl]-N-methylbenzamide (CID 134007376) is 4-[[3-(2-fluorophenyl)sulfanylpropanoylamino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[3-(2-fluorophenyl)sulfanylpropanoylamino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[3-(2-fluorophenyl)sulfanylpropanoylamino]methyl]-N-methylbenzamide is CNC(=O)c1ccc(CNC(=O)CCSc2ccccc2F)cc1.
What is the InChIKey of 4-[[3-(2-fluorophenyl)sulfanylpropanoylamino]methyl]-N-methylbenzamide?
The InChIKey is WXNDQRPWLWBMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O2S/c1-20-18(23)14-8-6-13(7-9-14)12-21-17(22)10-11-24-16-5-3-2-4-15(16)19/h2-9H,10-12H2,1H3,(H,20,23)(H,21,22).
What are the key properties of 4-[[3-(2-fluorophenyl)sulfanylpropanoylamino]methyl]-N-methylbenzamide?
4-[[3-(2-fluorophenyl)sulfanylpropanoylamino]methyl]-N-methylbenzamide has a molecular weight of 346.43 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-fluorophenyl)sulfanylpropanoylamino]methyl]-N-methylbenzamide is sourced from PubChem (CID 134007376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).