3-[[(2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyl]amino]benzamide

C19H21N3O3S — CID 26700100

IUPAC3-[[(2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyl]amino]benzamide
SMILESCc1ccc(NC(=O)CS[C@@H](C)C(=O)Nc2cccc(C(N)=O)c2)cc1
InChIInChI=1S/C19H21N3O3S/c1-12-6-8-15(9-7-12)21-17(23)11-26-13(2)19(25)22-16-5-3-4-14(10-16)18(20)24/h3-10,13H,11H2,1-2H3,(H2,20,24)(H,21,23)(H,22,25)/t13-/m0/s1
InChIKeyGULJFSFONOFIDJ-ZDUSSCGKSA-N
MW371.46 g/mol
LogP2.79
Rot. Bonds7

About 3-[[(2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyl]amino]benzamide

3-[[(2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyl]amino]benzamide (PubChem CID 26700100) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 3-[[(2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyl]amino]benzamide.

Molecular Properties

Compound Name3-[[(2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyl]amino]benzamide
PubChem CID26700100
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name3-[[(2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyl]amino]benzamide
SMILESCc1ccc(NC(=O)CS[C@@H](C)C(=O)Nc2cccc(C(N)=O)c2)cc1
InChIInChI=1S/C19H21N3O3S/c1-12-6-8-15(9-7-12)21-17(23)11-26-13(2)19(25)22-16-5-3-4-14(10-16)18(20)24/h3-10,13H,11H2,1-2H3,(H2,20,24)(H,21,23)(H,22,25)/t13-/m0/s1
InChIKeyGULJFSFONOFIDJ-ZDUSSCGKSA-N
XLogP2.79
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[3-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 55597478
(2R)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-naphthalen-2-ylpropanamide
CID 8762275
(2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)propanamide
CID 41037733
N-(4-bromophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 4535489
2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 47102669
N-(2,6-diethylphenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 4257905
N-(3,5-difluorophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 134061510
N-(3-amino-4-methoxyphenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 119419433
N-(2,4-dimethylphenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 4257901
N-methyl-3-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]methyl]benzamide
CID 55587298
(2S)-N-[4-(cyanomethyl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 9260795
N-(2-aminoethyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 82032405

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyl]amino]benzamide?
The IUPAC name of 3-[[(2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyl]amino]benzamide (CID 26700100) is 3-[[(2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyl]amino]benzamide.
What is the SMILES notation for 3-[[(2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyl]amino]benzamide?
The canonical SMILES for 3-[[(2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyl]amino]benzamide is Cc1ccc(NC(=O)CS[C@@H](C)C(=O)Nc2cccc(C(N)=O)c2)cc1.
What is the InChIKey of 3-[[(2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyl]amino]benzamide?
The InChIKey is GULJFSFONOFIDJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-12-6-8-15(9-7-12)21-17(23)11-26-13(2)19(25)22-16-5-3-4-14(10-16)18(20)24/h3-10,13H,11H2,1-2H3,(H2,20,24)(H,21,23)(H,22,25)/t13-/m0/s1.
What are the key properties of 3-[[(2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyl]amino]benzamide?
3-[[(2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyl]amino]benzamide has a molecular weight of 371.46 g/mol, XLogP of 2.79, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyl]amino]benzamide is sourced from PubChem (CID 26700100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).