N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide

C23H27N3O7S — CID 2565101

IUPACN-[(2S)-1-(1,3-benzodioxol-5-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)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C23H27N3O7S/c1-15(2)21(23(28)24-17-6-7-19-20(13-17)33-14-32-19)25-22(27)16-4-3-5-18(12-16)34(29,30)26-8-10-31-11-9-26/h3-7,12-13,15,21H,8-11,14H2,1-2H3,(H,24,28)(H,25,27)/t21-/m0/s1
InChIKeyAQJWXHODEDGWTA-NRFANRHFSA-N
MW489.55 g/mol
LogP1.83
Rot. Bonds7

About N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide

N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide (PubChem CID 2565101) has the molecular formula C23H27N3O7S and a molecular weight of 489.55 g/mol. Its IUPAC name is N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
PubChem CID2565101
Molecular FormulaC23H27N3O7S
Molecular Weight489.55 g/mol
Exact Mass489.16
IUPAC NameN-[(2S)-1-(1,3-benzodioxol-5-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)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C23H27N3O7S/c1-15(2)21(23(28)24-17-6-7-19-20(13-17)33-14-32-19)25-22(27)16-4-3-5-18(12-16)34(29,30)26-8-10-31-11-9-26/h3-7,12-13,15,21H,8-11,14H2,1-2H3,(H,24,28)(H,25,27)/t21-/m0/s1
InChIKeyAQJWXHODEDGWTA-NRFANRHFSA-N
XLogP1.83
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
CID 4841696
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-[3-methyl-1-(3-morpholin-4-ylsulfonylanilino)-1-oxobutan-2-yl]benzamide
CID 4852294
N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 36541986
N-[(2R)-1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 2093007
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
N-[(2S)-1-[(2-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 24537089
3-(diethylsulfamoyl)-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 6591279
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-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide (CID 2565101) is N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-[(2S)-1-(1,3-benzodioxol-5-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)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide?
The InChIKey is AQJWXHODEDGWTA-NRFANRHFSA-N. The full InChI is InChI=1S/C23H27N3O7S/c1-15(2)21(23(28)24-17-6-7-19-20(13-17)33-14-32-19)25-22(27)16-4-3-5-18(12-16)34(29,30)26-8-10-31-11-9-26/h3-7,12-13,15,21H,8-11,14H2,1-2H3,(H,24,28)(H,25,27)/t21-/m0/s1.
What are the key properties of N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide?
N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide has a molecular weight of 489.55 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 2565101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).