ethyl 4-[[3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoyl]amino]benzoate

C25H31N3O7S — CID 4832026

IUPACethyl 4-[[3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)C(C)C)cc1
InChIInChI=1S/C25H31N3O7S/c1-4-35-25(31)18-8-10-20(11-9-18)26-24(30)22(17(2)3)27-23(29)19-6-5-7-21(16-19)36(32,33)28-12-14-34-15-13-28/h5-11,16-17,22H,4,12-15H2,1-3H3,(H,26,30)(H,27,29)
InChIKeyXEZVFKUGYHZHMH-UHFFFAOYSA-N
MW517.60 g/mol
LogP2.28
Rot. Bonds9

About ethyl 4-[[3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoyl]amino]benzoate

ethyl 4-[[3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoyl]amino]benzoate (PubChem CID 4832026) has the molecular formula C25H31N3O7S and a molecular weight of 517.60 g/mol. Its IUPAC name is ethyl 4-[[3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoyl]amino]benzoate
PubChem CID4832026
Molecular FormulaC25H31N3O7S
Molecular Weight517.60 g/mol
Exact Mass517.19
IUPAC Nameethyl 4-[[3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)C(C)C)cc1
InChIInChI=1S/C25H31N3O7S/c1-4-35-25(31)18-8-10-20(11-9-18)26-24(30)22(17(2)3)27-23(29)19-6-5-7-21(16-19)36(32,33)28-12-14-34-15-13-28/h5-11,16-17,22H,4,12-15H2,1-3H3,(H,26,30)(H,27,29)
InChIKeyXEZVFKUGYHZHMH-UHFFFAOYSA-N
XLogP2.28
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.60
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoyl]amino]benzoate with MolForge

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Related Compounds

N-[(2S)-3-methyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 35018899
N-[1-(3,4-dimethylanilino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 3396838
N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 36541986
N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 2565101
N-[3-methyl-1-(3-morpholin-4-ylsulfonylanilino)-1-oxobutan-2-yl]benzamide
CID 4852294
propyl 4-[(3-morpholin-4-ylsulfonylbenzoyl)amino]benzoate
CID 18209204
diethyl 5-[(3-morpholin-4-ylsulfonylbenzoyl)amino]benzene-1,3-dicarboxylate
CID 26874310
N-[(2R)-1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 2093007
ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 793747
ethyl 4-[(3-morpholin-4-ylsulfonylphenyl)carbamothioylamino]benzoate
CID 19680395
N-[(2S)-1-[(2-hydroxy-2-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 55929660
N-[(2S)-1-(2-benzoylhydrazinyl)-3-methyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 35513041

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoyl]amino]benzoate (CID 4832026) is ethyl 4-[[3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)C(C)C)cc1.
What is the InChIKey of ethyl 4-[[3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoyl]amino]benzoate?
The InChIKey is XEZVFKUGYHZHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O7S/c1-4-35-25(31)18-8-10-20(11-9-18)26-24(30)22(17(2)3)27-23(29)19-6-5-7-21(16-19)36(32,33)28-12-14-34-15-13-28/h5-11,16-17,22H,4,12-15H2,1-3H3,(H,26,30)(H,27,29).
What are the key properties of ethyl 4-[[3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoyl]amino]benzoate?
ethyl 4-[[3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoyl]amino]benzoate has a molecular weight of 517.60 g/mol, XLogP of 2.28, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoyl]amino]benzoate is sourced from PubChem (CID 4832026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).