N-[1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]morpholine-4-carboxamide

C18H22F2N4O6S — CID 18381711

IUPACN-[1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]morpholine-4-carboxamide
SMILESN#CCNC(=O)C(CS(=O)(=O)Cc1ccccc1OC(F)F)NC(=O)N1CCOCC1
InChIInChI=1S/C18H22F2N4O6S/c19-17(20)30-15-4-2-1-3-13(15)11-31(27,28)12-14(16(25)22-6-5-21)23-18(26)24-7-9-29-10-8-24/h1-4,14,17H,6-12H2,(H,22,25)(H,23,26)
InChIKeyDBOHSLBJDLODKB-UHFFFAOYSA-N
MW460.46 g/mol
LogP0.25
Rot. Bonds9

About N-[1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]morpholine-4-carboxamide

N-[1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]morpholine-4-carboxamide (PubChem CID 18381711) has the molecular formula C18H22F2N4O6S and a molecular weight of 460.46 g/mol. Its IUPAC name is N-[1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]morpholine-4-carboxamide
PubChem CID18381711
Molecular FormulaC18H22F2N4O6S
Molecular Weight460.46 g/mol
Exact Mass460.12
IUPAC NameN-[1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]morpholine-4-carboxamide
SMILESN#CCNC(=O)C(CS(=O)(=O)Cc1ccccc1OC(F)F)NC(=O)N1CCOCC1
InChIInChI=1S/C18H22F2N4O6S/c19-17(20)30-15-4-2-1-3-13(15)11-31(27,28)12-14(16(25)22-6-5-21)23-18(26)24-7-9-29-10-8-24/h1-4,14,17H,6-12H2,(H,22,25)(H,23,26)
InChIKeyDBOHSLBJDLODKB-UHFFFAOYSA-N
XLogP0.25
TPSA137.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]morpholine-4-carboxamide (CID 18381711) is N-[1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]morpholine-4-carboxamide is N#CCNC(=O)C(CS(=O)(=O)Cc1ccccc1OC(F)F)NC(=O)N1CCOCC1.
What is the InChIKey of N-[1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]morpholine-4-carboxamide?
The InChIKey is DBOHSLBJDLODKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4O6S/c19-17(20)30-15-4-2-1-3-13(15)11-31(27,28)12-14(16(25)22-6-5-21)23-18(26)24-7-9-29-10-8-24/h1-4,14,17H,6-12H2,(H,22,25)(H,23,26).
What are the key properties of N-[1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]morpholine-4-carboxamide?
N-[1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]morpholine-4-carboxamide has a molecular weight of 460.46 g/mol, XLogP of 0.25, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 18381711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).