N-[(2R)-1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide

C23H26N4O5S — CID 2093007

IUPACN-[(2R)-1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
SMILESCC(C)[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C23H26N4O5S/c1-16(2)21(23(29)25-19-7-3-5-17(13-19)15-24)26-22(28)18-6-4-8-20(14-18)33(30,31)27-9-11-32-12-10-27/h3-8,13-14,16,21H,9-12H2,1-2H3,(H,25,29)(H,26,28)/t21-/m1/s1
InChIKeyFYAVPSSBKKFGEN-OAQYLSRUSA-N
MW470.55 g/mol
LogP1.97
Rot. Bonds7

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

N-[(2R)-1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide (PubChem CID 2093007) has the molecular formula C23H26N4O5S and a molecular weight of 470.55 g/mol. Its IUPAC name is N-[(2R)-1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(2R)-1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
PubChem CID2093007
Molecular FormulaC23H26N4O5S
Molecular Weight470.55 g/mol
Exact Mass470.16
IUPAC NameN-[(2R)-1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
SMILESCC(C)[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C23H26N4O5S/c1-16(2)21(23(29)25-19-7-3-5-17(13-19)15-24)26-22(28)18-6-4-8-20(14-18)33(30,31)27-9-11-32-12-10-27/h3-8,13-14,16,21H,9-12H2,1-2H3,(H,25,29)(H,26,28)/t21-/m1/s1
InChIKeyFYAVPSSBKKFGEN-OAQYLSRUSA-N
XLogP1.97
TPSA128.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-methyl-1-(3-morpholin-4-ylsulfonylanilino)-1-oxobutan-2-yl]benzamide
CID 4852294
N-(3-cyanophenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 3876416
N-[1-(3,4-dimethylanilino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 3396838
N-[(2S)-3-methyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 35018899
N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 2565101
N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 36541986
ethyl 4-[[3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoyl]amino]benzoate
CID 4832026
N-[(2S)-1-(2-benzoylhydrazinyl)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 35513041
3-cyanopropyl (2S)-3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
CID 55934943
N-[(2S)-1-[(2-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 24537089
N-[3-methyl-1-[(1-methylpiperidin-4-yl)amino]-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 55387235
N-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 4690629

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-[(2R)-1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide (CID 2093007) is N-[(2R)-1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-[(2R)-1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-[(2R)-1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide is CC(C)[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of N-[(2R)-1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide?
The InChIKey is FYAVPSSBKKFGEN-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H26N4O5S/c1-16(2)21(23(29)25-19-7-3-5-17(13-19)15-24)26-22(28)18-6-4-8-20(14-18)33(30,31)27-9-11-32-12-10-27/h3-8,13-14,16,21H,9-12H2,1-2H3,(H,25,29)(H,26,28)/t21-/m1/s1.
What are the key properties of N-[(2R)-1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide?
N-[(2R)-1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide has a molecular weight of 470.55 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 2093007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).