N-[1-(cyanomethylcarbamoyl)-2-[[2-(difluoromethoxy)phenyl]methylsulfonyl]cyclopropyl]-N-methylmorpholine-4-carboxamide

C20H24F2N4O6S — CID 142051564

IUPACN-[1-(cyanomethylcarbamoyl)-2-[[2-(difluoromethoxy)phenyl]methylsulfonyl]cyclopropyl]-N-methylmorpholine-4-carboxamide
SMILESCN(C(=O)N1CCOCC1)C1(C(=O)NCC#N)CC1S(=O)(=O)Cc1ccccc1OC(F)F
InChIInChI=1S/C20H24F2N4O6S/c1-25(19(28)26-8-10-31-11-9-26)20(17(27)24-7-6-23)12-16(20)33(29,30)13-14-4-2-3-5-15(14)32-18(21)22/h2-5,16,18H,7-13H2,1H3,(H,24,27)
InChIKeyKNZQOOZCVFYIOZ-UHFFFAOYSA-N
MW486.50 g/mol
LogP0.74
Rot. Bonds8

About N-[1-(cyanomethylcarbamoyl)-2-[[2-(difluoromethoxy)phenyl]methylsulfonyl]cyclopropyl]-N-methylmorpholine-4-carboxamide

N-[1-(cyanomethylcarbamoyl)-2-[[2-(difluoromethoxy)phenyl]methylsulfonyl]cyclopropyl]-N-methylmorpholine-4-carboxamide (PubChem CID 142051564) has the molecular formula C20H24F2N4O6S and a molecular weight of 486.50 g/mol. Its IUPAC name is N-[1-(cyanomethylcarbamoyl)-2-[[2-(difluoromethoxy)phenyl]methylsulfonyl]cyclopropyl]-N-methylmorpholine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(cyanomethylcarbamoyl)-2-[[2-(difluoromethoxy)phenyl]methylsulfonyl]cyclopropyl]-N-methylmorpholine-4-carboxamide
PubChem CID142051564
Molecular FormulaC20H24F2N4O6S
Molecular Weight486.50 g/mol
Exact Mass486.14
IUPAC NameN-[1-(cyanomethylcarbamoyl)-2-[[2-(difluoromethoxy)phenyl]methylsulfonyl]cyclopropyl]-N-methylmorpholine-4-carboxamide
SMILESCN(C(=O)N1CCOCC1)C1(C(=O)NCC#N)CC1S(=O)(=O)Cc1ccccc1OC(F)F
InChIInChI=1S/C20H24F2N4O6S/c1-25(19(28)26-8-10-31-11-9-26)20(17(27)24-7-6-23)12-16(20)33(29,30)13-14-4-2-3-5-15(14)32-18(21)22/h2-5,16,18H,7-13H2,1H3,(H,24,27)
InChIKeyKNZQOOZCVFYIOZ-UHFFFAOYSA-N
XLogP0.74
TPSA129.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 50.74
H-Bond Donors ≤ 51
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-(cyanomethylcarbamoyl)-2-[[2-(difluoromethoxy)phenyl]methylsulfonyl]cyclopropyl]-N-methylmorpholine-4-carboxamide?
The IUPAC name of N-[1-(cyanomethylcarbamoyl)-2-[[2-(difluoromethoxy)phenyl]methylsulfonyl]cyclopropyl]-N-methylmorpholine-4-carboxamide (CID 142051564) is N-[1-(cyanomethylcarbamoyl)-2-[[2-(difluoromethoxy)phenyl]methylsulfonyl]cyclopropyl]-N-methylmorpholine-4-carboxamide.
What is the SMILES notation for N-[1-(cyanomethylcarbamoyl)-2-[[2-(difluoromethoxy)phenyl]methylsulfonyl]cyclopropyl]-N-methylmorpholine-4-carboxamide?
The canonical SMILES for N-[1-(cyanomethylcarbamoyl)-2-[[2-(difluoromethoxy)phenyl]methylsulfonyl]cyclopropyl]-N-methylmorpholine-4-carboxamide is CN(C(=O)N1CCOCC1)C1(C(=O)NCC#N)CC1S(=O)(=O)Cc1ccccc1OC(F)F.
What is the InChIKey of N-[1-(cyanomethylcarbamoyl)-2-[[2-(difluoromethoxy)phenyl]methylsulfonyl]cyclopropyl]-N-methylmorpholine-4-carboxamide?
The InChIKey is KNZQOOZCVFYIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4O6S/c1-25(19(28)26-8-10-31-11-9-26)20(17(27)24-7-6-23)12-16(20)33(29,30)13-14-4-2-3-5-15(14)32-18(21)22/h2-5,16,18H,7-13H2,1H3,(H,24,27).
What are the key properties of N-[1-(cyanomethylcarbamoyl)-2-[[2-(difluoromethoxy)phenyl]methylsulfonyl]cyclopropyl]-N-methylmorpholine-4-carboxamide?
N-[1-(cyanomethylcarbamoyl)-2-[[2-(difluoromethoxy)phenyl]methylsulfonyl]cyclopropyl]-N-methylmorpholine-4-carboxamide has a molecular weight of 486.50 g/mol, XLogP of 0.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyanomethylcarbamoyl)-2-[[2-(difluoromethoxy)phenyl]methylsulfonyl]cyclopropyl]-N-methylmorpholine-4-carboxamide is sourced from PubChem (CID 142051564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).