2,4-dichloro-N-[(2S)-3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide

C17H23Cl2N3O4S — CID 42123727

IUPAC2,4-dichloro-N-[(2S)-3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C17H23Cl2N3O4S/c1-11(2)15(20-16(23)13-5-4-12(18)10-14(13)19)17(24)21-6-8-22(9-7-21)27(3,25)26/h4-5,10-11,15H,6-9H2,1-3H3,(H,20,23)/t15-/m0/s1
InChIKeyXWUJOSBRTXOPHN-HNNXBMFYSA-N
MW436.36 g/mol
LogP1.85
Rot. Bonds5

About 2,4-dichloro-N-[(2S)-3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide

2,4-dichloro-N-[(2S)-3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide (PubChem CID 42123727) has the molecular formula C17H23Cl2N3O4S and a molecular weight of 436.36 g/mol. Its IUPAC name is 2,4-dichloro-N-[(2S)-3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[(2S)-3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide
PubChem CID42123727
Molecular FormulaC17H23Cl2N3O4S
Molecular Weight436.36 g/mol
Exact Mass435.08
IUPAC Name2,4-dichloro-N-[(2S)-3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C17H23Cl2N3O4S/c1-11(2)15(20-16(23)13-5-4-12(18)10-14(13)19)17(24)21-6-8-22(9-7-21)27(3,25)26/h4-5,10-11,15H,6-9H2,1-3H3,(H,20,23)/t15-/m0/s1
InChIKeyXWUJOSBRTXOPHN-HNNXBMFYSA-N
XLogP1.85
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.36
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-dichloro-N-[1-(4-ethylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 134016848
2,4-dichloro-N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 24665615
4-tert-butyl-N-[3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide
CID 55437877
N-[(2R)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 9496043
N-[1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55341503
2-chloro-N-[1-[4-(4-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55969914
4-chloro-N-[1-[4-(diethylsulfamoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 24598469
2-chloro-N-[3-methyl-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]benzamide
CID 24680715
N-[(2S)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 24536788
ethyl (3R)-1-[(2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylate
CID 30955318
4-chloro-N-[(2S)-1-(3,5-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 43002401
2,4-dichloro-N-[3-methyl-1-oxo-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]butan-2-yl]benzamide
CID 86903159

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(2S)-3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2,4-dichloro-N-[(2S)-3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide (CID 42123727) is 2,4-dichloro-N-[(2S)-3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[(2S)-3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[(2S)-3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide is CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 2,4-dichloro-N-[(2S)-3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide?
The InChIKey is XWUJOSBRTXOPHN-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23Cl2N3O4S/c1-11(2)15(20-16(23)13-5-4-12(18)10-14(13)19)17(24)21-6-8-22(9-7-21)27(3,25)26/h4-5,10-11,15H,6-9H2,1-3H3,(H,20,23)/t15-/m0/s1.
What are the key properties of 2,4-dichloro-N-[(2S)-3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide?
2,4-dichloro-N-[(2S)-3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide has a molecular weight of 436.36 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[(2S)-3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 42123727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).