2-(benzylsulfonylmethyl)-N-(1,2-dioxo-1-phenylheptan-3-yl)-4-morpholin-4-yl-4-oxobutanamide

C29H36N2O7S — CID 10281040

IUPAC2-(benzylsulfonylmethyl)-N-(1,2-dioxo-1-phenylheptan-3-yl)-4-morpholin-4-yl-4-oxobutanamide
SMILESCCCCC(NC(=O)C(CC(=O)N1CCOCC1)CS(=O)(=O)Cc1ccccc1)C(=O)C(=O)c1ccccc1
InChIInChI=1S/C29H36N2O7S/c1-2-3-14-25(28(34)27(33)23-12-8-5-9-13-23)30-29(35)24(19-26(32)31-15-17-38-18-16-31)21-39(36,37)20-22-10-6-4-7-11-22/h4-13,24-25H,2-3,14-21H2,1H3,(H,30,35)
InChIKeyWRKHIFDHFRXLAU-UHFFFAOYSA-N
MW556.68 g/mol
LogP2.59
Rot. Bonds14

About 2-(benzylsulfonylmethyl)-N-(1,2-dioxo-1-phenylheptan-3-yl)-4-morpholin-4-yl-4-oxobutanamide

2-(benzylsulfonylmethyl)-N-(1,2-dioxo-1-phenylheptan-3-yl)-4-morpholin-4-yl-4-oxobutanamide (PubChem CID 10281040) has the molecular formula C29H36N2O7S and a molecular weight of 556.68 g/mol. Its IUPAC name is 2-(benzylsulfonylmethyl)-N-(1,2-dioxo-1-phenylheptan-3-yl)-4-morpholin-4-yl-4-oxobutanamide.

Molecular Properties

Compound Name2-(benzylsulfonylmethyl)-N-(1,2-dioxo-1-phenylheptan-3-yl)-4-morpholin-4-yl-4-oxobutanamide
PubChem CID10281040
Molecular FormulaC29H36N2O7S
Molecular Weight556.68 g/mol
Exact Mass556.22
IUPAC Name2-(benzylsulfonylmethyl)-N-(1,2-dioxo-1-phenylheptan-3-yl)-4-morpholin-4-yl-4-oxobutanamide
SMILESCCCCC(NC(=O)C(CC(=O)N1CCOCC1)CS(=O)(=O)Cc1ccccc1)C(=O)C(=O)c1ccccc1
InChIInChI=1S/C29H36N2O7S/c1-2-3-14-25(28(34)27(33)23-12-8-5-9-13-23)30-29(35)24(19-26(32)31-15-17-38-18-16-31)21-39(36,37)20-22-10-6-4-7-11-22/h4-13,24-25H,2-3,14-21H2,1H3,(H,30,35)
InChIKeyWRKHIFDHFRXLAU-UHFFFAOYSA-N
XLogP2.59
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.68
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-(benzylsulfonylmethyl)-N-(1-hydroxy-2-oxo-1-phenylheptan-3-yl)-4-morpholin-4-yl-4-oxobutanamide
CID 90971403
(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
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
2-(benzylsulfonylmethyl)-N-[3-(diethylamino)-2,3-dioxopropyl]-4-morpholin-4-yl-4-oxobutanamide;ethane
CID 142846997
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
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
(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)-4-oxo-N-[(2S)-1-oxo-1-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)butan-2-yl]-4-piperidin-1-ylbutanamide
CID 58649551
2-(benzylsulfonylmethyl)-4-oxo-N-[1-oxo-1-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)butan-2-yl]-4-piperidin-1-ylbutanamide
CID 10144514
N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-4-phenylbutan-2-yl]-2-(cyclopropylmethylsulfonylmethyl)-4-morpholin-4-yl-4-oxobutanamide
CID 58649510
N-[(2S)-2-[[2-[[(2R)-2-benzylhexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide
CID 70115932
N-(2-hydroxy-1-oxo-1-phenylheptan-3-yl)-2-[methylsulfonyl(phenyl)methyl]-4-morpholin-4-yl-4-oxobutanamide
CID 69437653

Frequently Asked Questions

What is the IUPAC name of 2-(benzylsulfonylmethyl)-N-(1,2-dioxo-1-phenylheptan-3-yl)-4-morpholin-4-yl-4-oxobutanamide?
The IUPAC name of 2-(benzylsulfonylmethyl)-N-(1,2-dioxo-1-phenylheptan-3-yl)-4-morpholin-4-yl-4-oxobutanamide (CID 10281040) is 2-(benzylsulfonylmethyl)-N-(1,2-dioxo-1-phenylheptan-3-yl)-4-morpholin-4-yl-4-oxobutanamide.
What is the SMILES notation for 2-(benzylsulfonylmethyl)-N-(1,2-dioxo-1-phenylheptan-3-yl)-4-morpholin-4-yl-4-oxobutanamide?
The canonical SMILES for 2-(benzylsulfonylmethyl)-N-(1,2-dioxo-1-phenylheptan-3-yl)-4-morpholin-4-yl-4-oxobutanamide is CCCCC(NC(=O)C(CC(=O)N1CCOCC1)CS(=O)(=O)Cc1ccccc1)C(=O)C(=O)c1ccccc1.
What is the InChIKey of 2-(benzylsulfonylmethyl)-N-(1,2-dioxo-1-phenylheptan-3-yl)-4-morpholin-4-yl-4-oxobutanamide?
The InChIKey is WRKHIFDHFRXLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O7S/c1-2-3-14-25(28(34)27(33)23-12-8-5-9-13-23)30-29(35)24(19-26(32)31-15-17-38-18-16-31)21-39(36,37)20-22-10-6-4-7-11-22/h4-13,24-25H,2-3,14-21H2,1H3,(H,30,35).
What are the key properties of 2-(benzylsulfonylmethyl)-N-(1,2-dioxo-1-phenylheptan-3-yl)-4-morpholin-4-yl-4-oxobutanamide?
2-(benzylsulfonylmethyl)-N-(1,2-dioxo-1-phenylheptan-3-yl)-4-morpholin-4-yl-4-oxobutanamide has a molecular weight of 556.68 g/mol, XLogP of 2.59, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylsulfonylmethyl)-N-(1,2-dioxo-1-phenylheptan-3-yl)-4-morpholin-4-yl-4-oxobutanamide is sourced from PubChem (CID 10281040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).