2,4-dichloro-N-[1-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C22H26Cl2FN3O2S — CID 55337142

IUPAC2,4-dichloro-N-[1-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCC(c1cccc(F)c1)N(C)C
InChIInChI=1S/C22H26Cl2FN3O2S/c1-28(2)20(14-5-4-6-16(25)11-14)13-26-22(30)19(9-10-31-3)27-21(29)17-8-7-15(23)12-18(17)24/h4-8,11-12,19-20H,9-10,13H2,1-3H3,(H,26,30)(H,27,29)
InChIKeyJTJMDYBMRINTAI-UHFFFAOYSA-N
MW486.44 g/mol
LogP4.40
Rot. Bonds10

About 2,4-dichloro-N-[1-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

2,4-dichloro-N-[1-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 55337142) has the molecular formula C22H26Cl2FN3O2S and a molecular weight of 486.44 g/mol. Its IUPAC name is 2,4-dichloro-N-[1-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[1-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID55337142
Molecular FormulaC22H26Cl2FN3O2S
Molecular Weight486.44 g/mol
Exact Mass485.11
IUPAC Name2,4-dichloro-N-[1-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCC(c1cccc(F)c1)N(C)C
InChIInChI=1S/C22H26Cl2FN3O2S/c1-28(2)20(14-5-4-6-16(25)11-14)13-26-22(30)19(9-10-31-3)27-21(29)17-8-7-15(23)12-18(17)24/h4-8,11-12,19-20H,9-10,13H2,1-3H3,(H,26,30)(H,27,29)
InChIKeyJTJMDYBMRINTAI-UHFFFAOYSA-N
XLogP4.40
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.44
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-dichloro-N-[1-[2-(2,6-difluorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55931426
2,4-dichloro-N-[1-[2-(methylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 119503436
2,4-dichloro-N-[4-methylsulfanyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]benzamide
CID 55415925
2,4-dichloro-N-[1-(methoxyamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 51279322
2-chloro-N-[(2S)-1-[[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 41259348
(2,3-difluorophenyl)methyl 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55443592
2-chloro-N-[(2S)-1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 7973729
2,4-dichloro-N-[1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55855608
2,4-dichloro-N-[1-[1-(2,4-dichlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55331402
2,4-dichloro-N-[(2R)-2-(dimethylamino)-2-phenylethyl]benzamide
CID 27230027
2,4-dichloro-N-[4-methylsulfanyl-1-[(5-methylthiophen-2-yl)methylamino]-1-oxobutan-2-yl]benzamide
CID 55869386
2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[(2-propan-2-yloxyphenyl)methylamino]butan-2-yl]benzamide
CID 55952543

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[1-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2,4-dichloro-N-[1-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 55337142) is 2,4-dichloro-N-[1-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[1-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[1-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCC(c1cccc(F)c1)N(C)C.
What is the InChIKey of 2,4-dichloro-N-[1-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is JTJMDYBMRINTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2FN3O2S/c1-28(2)20(14-5-4-6-16(25)11-14)13-26-22(30)19(9-10-31-3)27-21(29)17-8-7-15(23)12-18(17)24/h4-8,11-12,19-20H,9-10,13H2,1-3H3,(H,26,30)(H,27,29).
What are the key properties of 2,4-dichloro-N-[1-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
2,4-dichloro-N-[1-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 486.44 g/mol, XLogP of 4.40, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[1-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 55337142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).