N-[(2R)-1-(4-carbamoylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide

C19H20ClN3O3S — CID 26636597

IUPACN-[(2R)-1-(4-carbamoylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide
SMILESCSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C19H20ClN3O3S/c1-27-11-10-16(23-18(25)14-4-2-3-5-15(14)20)19(26)22-13-8-6-12(7-9-13)17(21)24/h2-9,16H,10-11H2,1H3,(H2,21,24)(H,22,26)(H,23,25)/t16-/m1/s1
InChIKeyGDCVAFMLSDMKGG-MRXNPFEDSA-N
MW405.91 g/mol
LogP2.93
Rot. Bonds8

About N-[(2R)-1-(4-carbamoylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide

N-[(2R)-1-(4-carbamoylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide (PubChem CID 26636597) has the molecular formula C19H20ClN3O3S and a molecular weight of 405.91 g/mol. Its IUPAC name is N-[(2R)-1-(4-carbamoylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[(2R)-1-(4-carbamoylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide
PubChem CID26636597
Molecular FormulaC19H20ClN3O3S
Molecular Weight405.91 g/mol
Exact Mass405.09
IUPAC NameN-[(2R)-1-(4-carbamoylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide
SMILESCSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C19H20ClN3O3S/c1-27-11-10-16(23-18(25)14-4-2-3-5-15(14)20)19(26)22-13-8-6-12(7-9-13)17(21)24/h2-9,16H,10-11H2,1H3,(H2,21,24)(H,22,26)(H,23,25)/t16-/m1/s1
InChIKeyGDCVAFMLSDMKGG-MRXNPFEDSA-N
XLogP2.93
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.91
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[(2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]benzoate
CID 7965942
N-[1-(4-carbamoylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 17449804
2-chloro-N-[1-[4-(cyanomethyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55387910
2-chloro-N-[(2S)-1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 7973729
2-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]benzamide
CID 25444336
2-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-(pyrazol-1-ylmethyl)anilino]butan-2-yl]benzamide
CID 55971072
2-chloro-N-[1-[2-(4-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55343331
2-chloro-N-[4-methylsulfanyl-1-(3-nitroanilino)-1-oxobutan-2-yl]benzamide
CID 55347601
2-chloro-N-[4-methylsulfanyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 51154396
2-chloro-N-[(2S)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 7973515
2-bromo-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide
CID 2473835
2-chloro-N-[1-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 46520957

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(4-carbamoylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide?
The IUPAC name of N-[(2R)-1-(4-carbamoylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide (CID 26636597) is N-[(2R)-1-(4-carbamoylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide.
What is the SMILES notation for N-[(2R)-1-(4-carbamoylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide?
The canonical SMILES for N-[(2R)-1-(4-carbamoylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide is CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of N-[(2R)-1-(4-carbamoylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide?
The InChIKey is GDCVAFMLSDMKGG-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H20ClN3O3S/c1-27-11-10-16(23-18(25)14-4-2-3-5-15(14)20)19(26)22-13-8-6-12(7-9-13)17(21)24/h2-9,16H,10-11H2,1H3,(H2,21,24)(H,22,26)(H,23,25)/t16-/m1/s1.
What are the key properties of N-[(2R)-1-(4-carbamoylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide?
N-[(2R)-1-(4-carbamoylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide has a molecular weight of 405.91 g/mol, XLogP of 2.93, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(4-carbamoylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide is sourced from PubChem (CID 26636597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).