2-chloro-N-[1-[methyl-[(2-methylphenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C21H25ClN2O2S — CID 43010179

IUPAC2-chloro-N-[1-[methyl-[(2-methylphenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)N(C)Cc1ccccc1C
InChIInChI=1S/C21H25ClN2O2S/c1-15-8-4-5-9-16(15)14-24(2)21(26)19(12-13-27-3)23-20(25)17-10-6-7-11-18(17)22/h4-11,19H,12-14H2,1-3H3,(H,23,25)
InChIKeyRCCSEYNRHLLWJM-UHFFFAOYSA-N
MW404.96 g/mol
LogP4.16
Rot. Bonds8

About 2-chloro-N-[1-[methyl-[(2-methylphenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

2-chloro-N-[1-[methyl-[(2-methylphenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 43010179) has the molecular formula C21H25ClN2O2S and a molecular weight of 404.96 g/mol. Its IUPAC name is 2-chloro-N-[1-[methyl-[(2-methylphenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[1-[methyl-[(2-methylphenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID43010179
Molecular FormulaC21H25ClN2O2S
Molecular Weight404.96 g/mol
Exact Mass404.13
IUPAC Name2-chloro-N-[1-[methyl-[(2-methylphenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)N(C)Cc1ccccc1C
InChIInChI=1S/C21H25ClN2O2S/c1-15-8-4-5-9-16(15)14-24(2)21(26)19(12-13-27-3)23-20(25)17-10-6-7-11-18(17)22/h4-11,19H,12-14H2,1-3H3,(H,23,25)
InChIKeyRCCSEYNRHLLWJM-UHFFFAOYSA-N
XLogP4.16
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.96
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[1-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55603428
2-chloro-N-[1-[methyl(3-phenylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55710317
N-[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 55389624
N-[1-[1H-benzimidazol-2-ylmethyl(methyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 55631571
2-chloro-N-[1-[ethyl(2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 78796120
2-chloro-N-[(2S)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 7973515
2-chloro-N-[1-[2-(3-chlorophenoxy)ethyl-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43035426
2-chloro-N-[1-[2-(4-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55343331
2-chloro-N-[(2S)-1-[(2-chlorophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 31146281
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 46622207
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-[1-[[2-(3-ethynylanilino)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[methyl-[(2-methylphenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[1-[methyl-[(2-methylphenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 43010179) is 2-chloro-N-[1-[methyl-[(2-methylphenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[1-[methyl-[(2-methylphenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[1-[methyl-[(2-methylphenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CSCCC(NC(=O)c1ccccc1Cl)C(=O)N(C)Cc1ccccc1C.
What is the InChIKey of 2-chloro-N-[1-[methyl-[(2-methylphenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is RCCSEYNRHLLWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O2S/c1-15-8-4-5-9-16(15)14-24(2)21(26)19(12-13-27-3)23-20(25)17-10-6-7-11-18(17)22/h4-11,19H,12-14H2,1-3H3,(H,23,25).
What are the key properties of 2-chloro-N-[1-[methyl-[(2-methylphenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
2-chloro-N-[1-[methyl-[(2-methylphenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 404.96 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[methyl-[(2-methylphenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 43010179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).