2-(benzylsulfonylmethyl)-N-[3-(diethylamino)-2,3-dioxopropyl]-4-morpholin-4-yl-4-oxobutanamide;ethane

C25H39N3O7S — CID 142846997

IUPAC2-(benzylsulfonylmethyl)-N-[3-(diethylamino)-2,3-dioxopropyl]-4-morpholin-4-yl-4-oxobutanamide;ethane
SMILESCC.CCN(CC)C(=O)C(=O)CNC(=O)C(CC(=O)N1CCOCC1)CS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C23H33N3O7S.C2H6/c1-3-25(4-2)23(30)20(27)15-24-22(29)19(14-21(28)26-10-12-33-13-11-26)17-34(31,32)16-18-8-6-5-7-9-18;1-2/h5-9,19H,3-4,10-17H2,1-2H3,(H,24,29);1-2H3
InChIKeyMGECUAQRYAEAQZ-UHFFFAOYSA-N
MW525.67 g/mol
LogP1.05
Rot. Bonds12

About 2-(benzylsulfonylmethyl)-N-[3-(diethylamino)-2,3-dioxopropyl]-4-morpholin-4-yl-4-oxobutanamide;ethane

2-(benzylsulfonylmethyl)-N-[3-(diethylamino)-2,3-dioxopropyl]-4-morpholin-4-yl-4-oxobutanamide;ethane (PubChem CID 142846997) has the molecular formula C25H39N3O7S and a molecular weight of 525.67 g/mol. Its IUPAC name is 2-(benzylsulfonylmethyl)-N-[3-(diethylamino)-2,3-dioxopropyl]-4-morpholin-4-yl-4-oxobutanamide;ethane.

Molecular Properties

Compound Name2-(benzylsulfonylmethyl)-N-[3-(diethylamino)-2,3-dioxopropyl]-4-morpholin-4-yl-4-oxobutanamide;ethane
PubChem CID142846997
Molecular FormulaC25H39N3O7S
Molecular Weight525.67 g/mol
Exact Mass525.25
IUPAC Name2-(benzylsulfonylmethyl)-N-[3-(diethylamino)-2,3-dioxopropyl]-4-morpholin-4-yl-4-oxobutanamide;ethane
SMILESCC.CCN(CC)C(=O)C(=O)CNC(=O)C(CC(=O)N1CCOCC1)CS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C23H33N3O7S.C2H6/c1-3-25(4-2)23(30)20(27)15-24-22(29)19(14-21(28)26-10-12-33-13-11-26)17-34(31,32)16-18-8-6-5-7-9-18;1-2/h5-9,19H,3-4,10-17H2,1-2H3,(H,24,29);1-2H3
InChIKeyMGECUAQRYAEAQZ-UHFFFAOYSA-N
XLogP1.05
TPSA130.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.67
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-(benzylsulfonylmethyl)-N-[3-(diethylamino)-2,3-dioxopropyl]-4-morpholin-4-yl-4-oxobutanamide;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(benzylsulfonylmethyl)-N-(1,2-dioxo-1-phenylheptan-3-yl)-4-morpholin-4-yl-4-oxobutanamide
CID 10281040
2-(benzylsulfonylmethyl)-N-(1-hydroxy-2-oxo-1-phenylheptan-3-yl)-4-morpholin-4-yl-4-oxobutanamide
CID 90971403
2-(benzylsulfonylmethyl)-4-morpholin-4-yl-4-oxo-N-[1-oxo-1-(5-phenyl-1,2,4-oxadiazol-3-yl)butan-2-yl]butanamide
CID 22053931
(2R)-2-(benzylsulfonylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-oxo-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-yl]butanamide
CID 58628213
N-(cyanomethyl)-2-[[2-(difluoromethoxy)phenyl]methylsulfonylmethyl]-4-morpholin-4-yl-4-oxobutanamide
CID 22054004
ethyl 2-benzyl-3-(2-morpholin-4-yl-2-oxoethyl)sulfonylpropanoate
CID 54545001
2-(2-methylpropylsulfonylmethyl)-4-morpholin-4-yl-4-oxobutanoic acid
CID 11565984
2-(benzylsulfonylmethyl)-4-oxo-N-[1-oxo-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]-4-pyrrolidin-1-ylbutanamide
CID 10231060
tert-butyl 3-[[2-(benzylsulfonylmethyl)-4-morpholin-4-yl-4-oxobutyl]amino]-4-hydroxypyrrolidine-1-carboxylate
CID 139996842
(2S)-2-(2-methylpropylsulfonylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2R)-1-oxo-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-yl]butanamide
CID 91592615
2-(benzylsulfonylmethyl)-N-[(2S)-1-(5-ethyl-1,3,4-oxadiazol-2-yl)-1-oxopentan-2-yl]-4-oxo-4-pyrrolidin-1-ylbutanamide
CID 58649509
N-(1-morpholin-4-yl-1-oxopropan-2-yl)-1-phenylmethanesulfonamide
CID 51087827

Frequently Asked Questions

What is the IUPAC name of 2-(benzylsulfonylmethyl)-N-[3-(diethylamino)-2,3-dioxopropyl]-4-morpholin-4-yl-4-oxobutanamide;ethane?
The IUPAC name of 2-(benzylsulfonylmethyl)-N-[3-(diethylamino)-2,3-dioxopropyl]-4-morpholin-4-yl-4-oxobutanamide;ethane (CID 142846997) is 2-(benzylsulfonylmethyl)-N-[3-(diethylamino)-2,3-dioxopropyl]-4-morpholin-4-yl-4-oxobutanamide;ethane.
What is the SMILES notation for 2-(benzylsulfonylmethyl)-N-[3-(diethylamino)-2,3-dioxopropyl]-4-morpholin-4-yl-4-oxobutanamide;ethane?
The canonical SMILES for 2-(benzylsulfonylmethyl)-N-[3-(diethylamino)-2,3-dioxopropyl]-4-morpholin-4-yl-4-oxobutanamide;ethane is CC.CCN(CC)C(=O)C(=O)CNC(=O)C(CC(=O)N1CCOCC1)CS(=O)(=O)Cc1ccccc1.
What is the InChIKey of 2-(benzylsulfonylmethyl)-N-[3-(diethylamino)-2,3-dioxopropyl]-4-morpholin-4-yl-4-oxobutanamide;ethane?
The InChIKey is MGECUAQRYAEAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O7S.C2H6/c1-3-25(4-2)23(30)20(27)15-24-22(29)19(14-21(28)26-10-12-33-13-11-26)17-34(31,32)16-18-8-6-5-7-9-18;1-2/h5-9,19H,3-4,10-17H2,1-2H3,(H,24,29);1-2H3.
What are the key properties of 2-(benzylsulfonylmethyl)-N-[3-(diethylamino)-2,3-dioxopropyl]-4-morpholin-4-yl-4-oxobutanamide;ethane?
2-(benzylsulfonylmethyl)-N-[3-(diethylamino)-2,3-dioxopropyl]-4-morpholin-4-yl-4-oxobutanamide;ethane has a molecular weight of 525.67 g/mol, XLogP of 1.05, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylsulfonylmethyl)-N-[3-(diethylamino)-2,3-dioxopropyl]-4-morpholin-4-yl-4-oxobutanamide;ethane is sourced from PubChem (CID 142846997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).