4-[(2-benzyl-3-sulfanylpropanoyl)amino]benzamide

C17H18N2O2S — CID 19842346

IUPAC4-[(2-benzyl-3-sulfanylpropanoyl)amino]benzamide
SMILESNC(=O)c1ccc(NC(=O)C(CS)Cc2ccccc2)cc1
InChIInChI=1S/C17H18N2O2S/c18-16(20)13-6-8-15(9-7-13)19-17(21)14(11-22)10-12-4-2-1-3-5-12/h1-9,14,22H,10-11H2,(H2,18,20)(H,19,21)
InChIKeyOSRUXUKJXJMHLY-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.51
Rot. Bonds6

About 4-[(2-benzyl-3-sulfanylpropanoyl)amino]benzamide

4-[(2-benzyl-3-sulfanylpropanoyl)amino]benzamide (PubChem CID 19842346) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 4-[(2-benzyl-3-sulfanylpropanoyl)amino]benzamide.

Molecular Properties

Compound Name4-[(2-benzyl-3-sulfanylpropanoyl)amino]benzamide
PubChem CID19842346
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name4-[(2-benzyl-3-sulfanylpropanoyl)amino]benzamide
SMILESNC(=O)c1ccc(NC(=O)C(CS)Cc2ccccc2)cc1
InChIInChI=1S/C17H18N2O2S/c18-16(20)13-6-8-15(9-7-13)19-17(21)14(11-22)10-12-4-2-1-3-5-12/h1-9,14,22H,10-11H2,(H2,18,20)(H,19,21)
InChIKeyOSRUXUKJXJMHLY-UHFFFAOYSA-N
XLogP2.51
TPSA72.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-N-(4-methoxyphenyl)-3-sulfanylpropanamide
CID 19904478
2-benzyl-N-(4-pyridin-2-ylphenyl)-3-sulfanylpropanamide
CID 87951837
2-benzyl-3-sulfanyl-N-(4-thiophen-2-ylphenyl)propanamide
CID 87951619
4-anilino-3-benzyl-4-oxobutanoic acid
CID 2909283
N-benzyl-N'-(4-carbamoylphenyl)oxamide
CID 7584954
4-[(2-amino-3-phenylpropanoyl)amino]benzoic acid
CID 22161473
N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-4-phenyl-2-(sulfanylmethyl)butanamide
CID 87988780
4-[[(2S)-2-amino-2-phenylacetyl]amino]benzamide
CID 22691729
4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoic acid;hydrochloride
CID 175395798
(2S)-N-(4-acetylphenyl)-2-amino-3-phenylpropanamide
CID 14837119
4-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzamide
CID 28541065
4-(3-phenylpropanoylamino)benzamide
CID 675903

Frequently Asked Questions

What is the IUPAC name of 4-[(2-benzyl-3-sulfanylpropanoyl)amino]benzamide?
The IUPAC name of 4-[(2-benzyl-3-sulfanylpropanoyl)amino]benzamide (CID 19842346) is 4-[(2-benzyl-3-sulfanylpropanoyl)amino]benzamide.
What is the SMILES notation for 4-[(2-benzyl-3-sulfanylpropanoyl)amino]benzamide?
The canonical SMILES for 4-[(2-benzyl-3-sulfanylpropanoyl)amino]benzamide is NC(=O)c1ccc(NC(=O)C(CS)Cc2ccccc2)cc1.
What is the InChIKey of 4-[(2-benzyl-3-sulfanylpropanoyl)amino]benzamide?
The InChIKey is OSRUXUKJXJMHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c18-16(20)13-6-8-15(9-7-13)19-17(21)14(11-22)10-12-4-2-1-3-5-12/h1-9,14,22H,10-11H2,(H2,18,20)(H,19,21).
What are the key properties of 4-[(2-benzyl-3-sulfanylpropanoyl)amino]benzamide?
4-[(2-benzyl-3-sulfanylpropanoyl)amino]benzamide has a molecular weight of 314.41 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-benzyl-3-sulfanylpropanoyl)amino]benzamide is sourced from PubChem (CID 19842346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).