3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-N-(1-morpholin-4-yl-1,2-dioxopentan-3-yl)propanamide

C20H26F2N2O7S — CID 10277225

IUPAC3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-N-(1-morpholin-4-yl-1,2-dioxopentan-3-yl)propanamide
SMILESCCC(NC(=O)CCS(=O)(=O)Cc1ccccc1OC(F)F)C(=O)C(=O)N1CCOCC1
InChIInChI=1S/C20H26F2N2O7S/c1-2-15(18(26)19(27)24-8-10-30-11-9-24)23-17(25)7-12-32(28,29)13-14-5-3-4-6-16(14)31-20(21)22/h3-6,15,20H,2,7-13H2,1H3,(H,23,25)
InChIKeyNPXHGTPNKHDDMZ-UHFFFAOYSA-N
MW476.50 g/mol
LogP0.92
Rot. Bonds11

About 3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-N-(1-morpholin-4-yl-1,2-dioxopentan-3-yl)propanamide

3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-N-(1-morpholin-4-yl-1,2-dioxopentan-3-yl)propanamide (PubChem CID 10277225) has the molecular formula C20H26F2N2O7S and a molecular weight of 476.50 g/mol. Its IUPAC name is 3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-N-(1-morpholin-4-yl-1,2-dioxopentan-3-yl)propanamide.

Molecular Properties

Compound Name3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-N-(1-morpholin-4-yl-1,2-dioxopentan-3-yl)propanamide
PubChem CID10277225
Molecular FormulaC20H26F2N2O7S
Molecular Weight476.50 g/mol
Exact Mass476.14
IUPAC Name3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-N-(1-morpholin-4-yl-1,2-dioxopentan-3-yl)propanamide
SMILESCCC(NC(=O)CCS(=O)(=O)Cc1ccccc1OC(F)F)C(=O)C(=O)N1CCOCC1
InChIInChI=1S/C20H26F2N2O7S/c1-2-15(18(26)19(27)24-8-10-30-11-9-24)23-17(25)7-12-32(28,29)13-14-5-3-4-6-16(14)31-20(21)22/h3-6,15,20H,2,7-13H2,1H3,(H,23,25)
InChIKeyNPXHGTPNKHDDMZ-UHFFFAOYSA-N
XLogP0.92
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-N-(1-morpholin-4-yl-1,2-dioxopentan-3-yl)propanamide?
The IUPAC name of 3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-N-(1-morpholin-4-yl-1,2-dioxopentan-3-yl)propanamide (CID 10277225) is 3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-N-(1-morpholin-4-yl-1,2-dioxopentan-3-yl)propanamide.
What is the SMILES notation for 3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-N-(1-morpholin-4-yl-1,2-dioxopentan-3-yl)propanamide?
The canonical SMILES for 3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-N-(1-morpholin-4-yl-1,2-dioxopentan-3-yl)propanamide is CCC(NC(=O)CCS(=O)(=O)Cc1ccccc1OC(F)F)C(=O)C(=O)N1CCOCC1.
What is the InChIKey of 3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-N-(1-morpholin-4-yl-1,2-dioxopentan-3-yl)propanamide?
The InChIKey is NPXHGTPNKHDDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N2O7S/c1-2-15(18(26)19(27)24-8-10-30-11-9-24)23-17(25)7-12-32(28,29)13-14-5-3-4-6-16(14)31-20(21)22/h3-6,15,20H,2,7-13H2,1H3,(H,23,25).
What are the key properties of 3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-N-(1-morpholin-4-yl-1,2-dioxopentan-3-yl)propanamide?
3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-N-(1-morpholin-4-yl-1,2-dioxopentan-3-yl)propanamide has a molecular weight of 476.50 g/mol, XLogP of 0.92, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-N-(1-morpholin-4-yl-1,2-dioxopentan-3-yl)propanamide is sourced from PubChem (CID 10277225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).