N-[(2S)-1-(benzimidazol-1-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide

C23H27N5O5S — CID 35983780

IUPACN-[(2S)-1-(benzimidazol-1-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
SMILESCC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)Nn1cnc2ccccc21
InChIInChI=1S/C23H27N5O5S/c1-16(2)21(23(30)26-28-15-24-19-8-3-4-9-20(19)28)25-22(29)17-6-5-7-18(14-17)34(31,32)27-10-12-33-13-11-27/h3-9,14-16,21H,10-13H2,1-2H3,(H,25,29)(H,26,30)/t21-/m0/s1
InChIKeyCEIGETPXVIBWES-NRFANRHFSA-N
MW485.57 g/mol
LogP1.58
Rot. Bonds7

About N-[(2S)-1-(benzimidazol-1-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide

N-[(2S)-1-(benzimidazol-1-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide (PubChem CID 35983780) has the molecular formula C23H27N5O5S and a molecular weight of 485.57 g/mol. Its IUPAC name is N-[(2S)-1-(benzimidazol-1-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(benzimidazol-1-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
PubChem CID35983780
Molecular FormulaC23H27N5O5S
Molecular Weight485.57 g/mol
Exact Mass485.17
IUPAC NameN-[(2S)-1-(benzimidazol-1-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
SMILESCC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)Nn1cnc2ccccc21
InChIInChI=1S/C23H27N5O5S/c1-16(2)21(23(30)26-28-15-24-19-8-3-4-9-20(19)28)25-22(29)17-6-5-7-18(14-17)34(31,32)27-10-12-33-13-11-27/h3-9,14-16,21H,10-13H2,1-2H3,(H,25,29)(H,26,30)/t21-/m0/s1
InChIKeyCEIGETPXVIBWES-NRFANRHFSA-N
XLogP1.58
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2S)-1-(2-benzoylhydrazinyl)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 35513041
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(benzimidazol-1-yl)benzamide
CID 18270283
N-[3-methyl-1-(3-morpholin-4-ylsulfonylanilino)-1-oxobutan-2-yl]benzamide
CID 4852294
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-[3-methyl-1-[(1-methylpiperidin-4-yl)amino]-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 55387235
N-[(2S)-1-[(2-hydroxy-2-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 55929660
N-[1-(3,4-dimethylanilino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 3396838
N-[(2S)-1-[2-[2-(cyclopropylamino)-2-oxoacetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 55943071
N-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 4690629
3-morpholin-4-ylsulfonyl-N-(1-phenylethyl)benzamide
CID 4541490
N-butan-2-yl-3-morpholin-4-ylsulfonylbenzamide
CID 42906024

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(benzimidazol-1-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-[(2S)-1-(benzimidazol-1-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide (CID 35983780) is N-[(2S)-1-(benzimidazol-1-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-[(2S)-1-(benzimidazol-1-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-[(2S)-1-(benzimidazol-1-ylamino)-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)Nn1cnc2ccccc21.
What is the InChIKey of N-[(2S)-1-(benzimidazol-1-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide?
The InChIKey is CEIGETPXVIBWES-NRFANRHFSA-N. The full InChI is InChI=1S/C23H27N5O5S/c1-16(2)21(23(30)26-28-15-24-19-8-3-4-9-20(19)28)25-22(29)17-6-5-7-18(14-17)34(31,32)27-10-12-33-13-11-27/h3-9,14-16,21H,10-13H2,1-2H3,(H,25,29)(H,26,30)/t21-/m0/s1.
What are the key properties of N-[(2S)-1-(benzimidazol-1-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide?
N-[(2S)-1-(benzimidazol-1-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide has a molecular weight of 485.57 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(benzimidazol-1-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 35983780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).