N-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide

C23H28ClN3O5S — CID 4690629

IUPACN-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
SMILESCC(C)C(NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C23H28ClN3O5S/c1-16(2)21(23(29)25-15-17-6-8-19(24)9-7-17)26-22(28)18-4-3-5-20(14-18)33(30,31)27-10-12-32-13-11-27/h3-9,14,16,21H,10-13,15H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyIKSFPDAVTPJLFM-UHFFFAOYSA-N
MW494.01 g/mol
LogP2.43
Rot. Bonds8

About N-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide

N-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide (PubChem CID 4690629) has the molecular formula C23H28ClN3O5S and a molecular weight of 494.01 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
PubChem CID4690629
Molecular FormulaC23H28ClN3O5S
Molecular Weight494.01 g/mol
Exact Mass493.14
IUPAC NameN-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
SMILESCC(C)C(NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C23H28ClN3O5S/c1-16(2)21(23(29)25-15-17-6-8-19(24)9-7-17)26-22(28)18-4-3-5-20(14-18)33(30,31)27-10-12-32-13-11-27/h3-9,14,16,21H,10-13,15H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyIKSFPDAVTPJLFM-UHFFFAOYSA-N
XLogP2.43
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.01
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-[(3-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 55944392
4-chloro-N-[(2S)-3-methyl-1-[(4-morpholin-4-ylsulfonylphenyl)methylamino]-1-oxobutan-2-yl]benzamide
CID 31336859
N-[(2S)-1-[(2-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 24537089
N-[(2S)-3-methyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 35018899
N-[(2S)-1-[(2-hydroxy-2-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 55929660
N-[(1S)-1-(4-chlorophenyl)ethyl]-3-morpholin-4-ylsulfonylbenzamide
CID 7733419
N-[(2R)-1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide
CID 2127097
N-[(2S)-1-(2-benzoylhydrazinyl)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 35513041
N-[1-(3,4-dimethylanilino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 3396838
N-[3-methyl-1-(3-morpholin-4-ylsulfonylanilino)-1-oxobutan-2-yl]benzamide
CID 4852294
N-[3-methyl-1-[(1-methylpiperidin-4-yl)amino]-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 55387235
N-[(2R)-1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 2562086

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide (CID 4690629) is N-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide is CC(C)C(NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide?
The InChIKey is IKSFPDAVTPJLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O5S/c1-16(2)21(23(29)25-15-17-6-8-19(24)9-7-17)26-22(28)18-4-3-5-20(14-18)33(30,31)27-10-12-32-13-11-27/h3-9,14,16,21H,10-13,15H2,1-2H3,(H,25,29)(H,26,28).
What are the key properties of N-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide?
N-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide has a molecular weight of 494.01 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 4690629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).