2-chloro-4-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]benzamide

C20H22ClN3O3S — CID 55641796

IUPAC2-chloro-4-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]benzamide
SMILESCSCCC(NC(=O)c1cccc(C)c1)C(=O)Nc1ccc(C(N)=O)c(Cl)c1
InChIInChI=1S/C20H22ClN3O3S/c1-12-4-3-5-13(10-12)19(26)24-17(8-9-28-2)20(27)23-14-6-7-15(18(22)25)16(21)11-14/h3-7,10-11,17H,8-9H2,1-2H3,(H2,22,25)(H,23,27)(H,24,26)
InChIKeyAGYROZIEGXTXIK-UHFFFAOYSA-N
MW419.93 g/mol
LogP3.24
Rot. Bonds8

About 2-chloro-4-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]benzamide

2-chloro-4-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]benzamide (PubChem CID 55641796) has the molecular formula C20H22ClN3O3S and a molecular weight of 419.93 g/mol. Its IUPAC name is 2-chloro-4-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]benzamide.

Molecular Properties

Compound Name2-chloro-4-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]benzamide
PubChem CID55641796
Molecular FormulaC20H22ClN3O3S
Molecular Weight419.93 g/mol
Exact Mass419.11
IUPAC Name2-chloro-4-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]benzamide
SMILESCSCCC(NC(=O)c1cccc(C)c1)C(=O)Nc1ccc(C(N)=O)c(Cl)c1
InChIInChI=1S/C20H22ClN3O3S/c1-12-4-3-5-13(10-12)19(26)24-17(8-9-28-2)20(27)23-14-6-7-15(18(22)25)16(21)11-14/h3-7,10-11,17H,8-9H2,1-2H3,(H2,22,25)(H,23,27)(H,24,26)
InChIKeyAGYROZIEGXTXIK-UHFFFAOYSA-N
XLogP3.24
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3-chloro-2-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55335470
N-[1-(2,5-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55334670
3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-(pyridin-3-ylamino)butan-2-yl]benzamide
CID 26591878
4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-chlorobenzamide
CID 61179378
3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]benzamide
CID 27647873
N-[(2R)-1-(1H-indazol-5-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 97072071
N-[(2R)-1-(4-carbamoylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 26636597
2-chloro-N-cyclopropyl-4-[[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]benzamide
CID 55971177
3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-(propylamino)butan-2-yl]benzamide
CID 29292286
N-[1-(3-aminobutylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119495659
3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]benzamide
CID 8024256
N-[1-[(2-amino-2-methylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119626606

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]benzamide?
The IUPAC name of 2-chloro-4-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]benzamide (CID 55641796) is 2-chloro-4-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]benzamide.
What is the SMILES notation for 2-chloro-4-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]benzamide?
The canonical SMILES for 2-chloro-4-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]benzamide is CSCCC(NC(=O)c1cccc(C)c1)C(=O)Nc1ccc(C(N)=O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]benzamide?
The InChIKey is AGYROZIEGXTXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3S/c1-12-4-3-5-13(10-12)19(26)24-17(8-9-28-2)20(27)23-14-6-7-15(18(22)25)16(21)11-14/h3-7,10-11,17H,8-9H2,1-2H3,(H2,22,25)(H,23,27)(H,24,26).
What are the key properties of 2-chloro-4-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]benzamide?
2-chloro-4-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]benzamide has a molecular weight of 419.93 g/mol, XLogP of 3.24, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]benzamide is sourced from PubChem (CID 55641796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).