2,4-dichloro-N-[1-[(4-ethylcyclohexyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C20H28Cl2N2O2S — CID 112816319

IUPAC2,4-dichloro-N-[1-[(4-ethylcyclohexyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCCC1CCC(NC(=O)C(CCSC)NC(=O)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C20H28Cl2N2O2S/c1-3-13-4-7-15(8-5-13)23-20(26)18(10-11-27-2)24-19(25)16-9-6-14(21)12-17(16)22/h6,9,12-13,15,18H,3-5,7-8,10-11H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyZTSWLDRIBXCZLL-UHFFFAOYSA-N
MW431.43 g/mol
LogP4.93
Rot. Bonds8

About 2,4-dichloro-N-[1-[(4-ethylcyclohexyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

2,4-dichloro-N-[1-[(4-ethylcyclohexyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 112816319) has the molecular formula C20H28Cl2N2O2S and a molecular weight of 431.43 g/mol. Its IUPAC name is 2,4-dichloro-N-[1-[(4-ethylcyclohexyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[1-[(4-ethylcyclohexyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID112816319
Molecular FormulaC20H28Cl2N2O2S
Molecular Weight431.43 g/mol
Exact Mass430.12
IUPAC Name2,4-dichloro-N-[1-[(4-ethylcyclohexyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCCC1CCC(NC(=O)C(CCSC)NC(=O)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C20H28Cl2N2O2S/c1-3-13-4-7-15(8-5-13)23-20(26)18(10-11-27-2)24-19(25)16-9-6-14(21)12-17(16)22/h6,9,12-13,15,18H,3-5,7-8,10-11H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyZTSWLDRIBXCZLL-UHFFFAOYSA-N
XLogP4.93
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.43
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[(2S)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 7973515
2,4-dichloro-N-[1-(methoxyamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 51279322
2,4-dichloro-N-[1-[2-(methylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 119503436
2,4-dichloro-N-[1-[2-(cyclohexanecarbonylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55855311
2,4-dichloro-N-[1-[1-(2,4-dichlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55331402
N-[1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide
CID 119412627
2,4-dichloro-N-[1-(3-cyclohexyloxypropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55408233
2,4-dichloro-N-[4-methylsulfanyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]benzamide
CID 55415925
2-chloro-N-[1-[(1-ethylsulfonylpiperidin-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 24685827
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55324669
2-bromo-N-[(2R)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9165453
2,4-dichloro-N-[1-[2-(2,6-difluorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55931426

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[1-[(4-ethylcyclohexyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2,4-dichloro-N-[1-[(4-ethylcyclohexyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 112816319) is 2,4-dichloro-N-[1-[(4-ethylcyclohexyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[1-[(4-ethylcyclohexyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[1-[(4-ethylcyclohexyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CCC1CCC(NC(=O)C(CCSC)NC(=O)c2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 2,4-dichloro-N-[1-[(4-ethylcyclohexyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is ZTSWLDRIBXCZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28Cl2N2O2S/c1-3-13-4-7-15(8-5-13)23-20(26)18(10-11-27-2)24-19(25)16-9-6-14(21)12-17(16)22/h6,9,12-13,15,18H,3-5,7-8,10-11H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of 2,4-dichloro-N-[1-[(4-ethylcyclohexyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
2,4-dichloro-N-[1-[(4-ethylcyclohexyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 431.43 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[1-[(4-ethylcyclohexyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 112816319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).