4-[[(2S)-2-(3,4-dimethylphenyl)sulfanylpropanoyl]amino]benzamide

C18H20N2O2S — CID 8633884

IUPAC4-[[(2S)-2-(3,4-dimethylphenyl)sulfanylpropanoyl]amino]benzamide
SMILESCc1ccc(S[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)cc1C
InChIInChI=1S/C18H20N2O2S/c1-11-4-9-16(10-12(11)2)23-13(3)18(22)20-15-7-5-14(6-8-15)17(19)21/h4-10,13H,1-3H3,(H2,19,21)(H,20,22)/t13-/m0/s1
InChIKeyIUIIKMVNSPWAJZ-ZDUSSCGKSA-N
MW328.44 g/mol
LogP3.52
Rot. Bonds5

About 4-[[(2S)-2-(3,4-dimethylphenyl)sulfanylpropanoyl]amino]benzamide

4-[[(2S)-2-(3,4-dimethylphenyl)sulfanylpropanoyl]amino]benzamide (PubChem CID 8633884) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 4-[[(2S)-2-(3,4-dimethylphenyl)sulfanylpropanoyl]amino]benzamide.

Molecular Properties

Compound Name4-[[(2S)-2-(3,4-dimethylphenyl)sulfanylpropanoyl]amino]benzamide
PubChem CID8633884
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name4-[[(2S)-2-(3,4-dimethylphenyl)sulfanylpropanoyl]amino]benzamide
SMILESCc1ccc(S[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)cc1C
InChIInChI=1S/C18H20N2O2S/c1-11-4-9-16(10-12(11)2)23-13(3)18(22)20-15-7-5-14(6-8-15)17(19)21/h4-10,13H,1-3H3,(H2,19,21)(H,20,22)/t13-/m0/s1
InChIKeyIUIIKMVNSPWAJZ-ZDUSSCGKSA-N
XLogP3.52
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(2S)-2-(4-acetamidophenyl)sulfanylpropanoyl]amino]benzamide
CID 7999917
4-[2-(4-bromophenyl)sulfanylpropanoylamino]benzamide
CID 16554795
4-[[(2S)-2-(4-bromophenyl)sulfanylpropanoyl]amino]benzamide
CID 7785394
4-[[(2R)-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)propanoyl]amino]benzamide
CID 8800471
4-[[(2S)-2-(4-tert-butylphenyl)sulfanylpropanoyl]amino]benzamide
CID 7847449
(2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(3-fluorophenyl)propanamide
CID 8736843
4-[2-[4-(butanoylamino)phenyl]sulfanylpropanoylamino]benzamide
CID 19629813
N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 23095968
(2R)-N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)sulfanylpropanamide
CID 2591470
N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide
CID 22780100
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(4-methylphenyl)propanamide
CID 94020254
N-(3,4-dimethylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316560

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-(3,4-dimethylphenyl)sulfanylpropanoyl]amino]benzamide?
The IUPAC name of 4-[[(2S)-2-(3,4-dimethylphenyl)sulfanylpropanoyl]amino]benzamide (CID 8633884) is 4-[[(2S)-2-(3,4-dimethylphenyl)sulfanylpropanoyl]amino]benzamide.
What is the SMILES notation for 4-[[(2S)-2-(3,4-dimethylphenyl)sulfanylpropanoyl]amino]benzamide?
The canonical SMILES for 4-[[(2S)-2-(3,4-dimethylphenyl)sulfanylpropanoyl]amino]benzamide is Cc1ccc(S[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)cc1C.
What is the InChIKey of 4-[[(2S)-2-(3,4-dimethylphenyl)sulfanylpropanoyl]amino]benzamide?
The InChIKey is IUIIKMVNSPWAJZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-11-4-9-16(10-12(11)2)23-13(3)18(22)20-15-7-5-14(6-8-15)17(19)21/h4-10,13H,1-3H3,(H2,19,21)(H,20,22)/t13-/m0/s1.
What are the key properties of 4-[[(2S)-2-(3,4-dimethylphenyl)sulfanylpropanoyl]amino]benzamide?
4-[[(2S)-2-(3,4-dimethylphenyl)sulfanylpropanoyl]amino]benzamide has a molecular weight of 328.44 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-(3,4-dimethylphenyl)sulfanylpropanoyl]amino]benzamide is sourced from PubChem (CID 8633884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).