N-(cyanomethyl)-2-[[2-(difluoromethoxy)phenyl]methylsulfonylmethyl]-4-morpholin-4-yl-4-oxobutanamide

C19H23F2N3O6S — CID 22054004

IUPACN-(cyanomethyl)-2-[[2-(difluoromethoxy)phenyl]methylsulfonylmethyl]-4-morpholin-4-yl-4-oxobutanamide
SMILESN#CCNC(=O)C(CC(=O)N1CCOCC1)CS(=O)(=O)Cc1ccccc1OC(F)F
InChIInChI=1S/C19H23F2N3O6S/c20-19(21)30-16-4-2-1-3-14(16)12-31(27,28)13-15(18(26)23-6-5-22)11-17(25)24-7-9-29-10-8-24/h1-4,15,19H,6-13H2,(H,23,26)
InChIKeyCFCQPJANARRACU-UHFFFAOYSA-N
MW459.47 g/mol
LogP0.71
Rot. Bonds10

About N-(cyanomethyl)-2-[[2-(difluoromethoxy)phenyl]methylsulfonylmethyl]-4-morpholin-4-yl-4-oxobutanamide

N-(cyanomethyl)-2-[[2-(difluoromethoxy)phenyl]methylsulfonylmethyl]-4-morpholin-4-yl-4-oxobutanamide (PubChem CID 22054004) has the molecular formula C19H23F2N3O6S and a molecular weight of 459.47 g/mol. Its IUPAC name is N-(cyanomethyl)-2-[[2-(difluoromethoxy)phenyl]methylsulfonylmethyl]-4-morpholin-4-yl-4-oxobutanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-[[2-(difluoromethoxy)phenyl]methylsulfonylmethyl]-4-morpholin-4-yl-4-oxobutanamide
PubChem CID22054004
Molecular FormulaC19H23F2N3O6S
Molecular Weight459.47 g/mol
Exact Mass459.13
IUPAC NameN-(cyanomethyl)-2-[[2-(difluoromethoxy)phenyl]methylsulfonylmethyl]-4-morpholin-4-yl-4-oxobutanamide
SMILESN#CCNC(=O)C(CC(=O)N1CCOCC1)CS(=O)(=O)Cc1ccccc1OC(F)F
InChIInChI=1S/C19H23F2N3O6S/c20-19(21)30-16-4-2-1-3-14(16)12-31(27,28)13-15(18(26)23-6-5-22)11-17(25)24-7-9-29-10-8-24/h1-4,15,19H,6-13H2,(H,23,26)
InChIKeyCFCQPJANARRACU-UHFFFAOYSA-N
XLogP0.71
TPSA125.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(difluoromethoxy)phenyl]methylsulfonylmethyl]-4-morpholin-4-yl-4-oxo-N-[(2S)-1-oxo-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]butanamide
CID 58649512
N-[1-(1,3-benzoxazol-2-yl)-1-hydroxy-3-methoxypropan-2-yl]-2-[[2-(difluoromethoxy)phenyl]methylsulfonylmethyl]-4-morpholin-4-yl-4-oxobutanamide
CID 22053962
[(2R)-1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]carbamic acid
CID 142051589
N-[1-(cyanomethylcarbamoyl)-2-[[2-(difluoromethoxy)phenyl]methylsulfonyl]cyclopropyl]-N-methylmorpholine-4-carboxamide
CID 142051564
N-[1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-5-methylthiophene-2-carboxamide
CID 18381722
N-[1-[[(2R)-4-cyanooxan-2-yl]amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 91004779
2-(benzylsulfonylmethyl)-N-[3-(diethylamino)-2,3-dioxopropyl]-4-morpholin-4-yl-4-oxobutanamide;ethane
CID 142846997
3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-N-(1-morpholin-4-yl-1,2-dioxopentan-3-yl)propanamide
CID 10277225
2-[2-(difluoromethoxy)anilino]-1-morpholin-4-ylethanone
CID 43217744
2-[[2-(difluoromethoxy)phenyl]methylsulfonyl]ethylcarbamic acid
CID 54111128
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

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-[[2-(difluoromethoxy)phenyl]methylsulfonylmethyl]-4-morpholin-4-yl-4-oxobutanamide?
The IUPAC name of N-(cyanomethyl)-2-[[2-(difluoromethoxy)phenyl]methylsulfonylmethyl]-4-morpholin-4-yl-4-oxobutanamide (CID 22054004) is N-(cyanomethyl)-2-[[2-(difluoromethoxy)phenyl]methylsulfonylmethyl]-4-morpholin-4-yl-4-oxobutanamide.
What is the SMILES notation for N-(cyanomethyl)-2-[[2-(difluoromethoxy)phenyl]methylsulfonylmethyl]-4-morpholin-4-yl-4-oxobutanamide?
The canonical SMILES for N-(cyanomethyl)-2-[[2-(difluoromethoxy)phenyl]methylsulfonylmethyl]-4-morpholin-4-yl-4-oxobutanamide is N#CCNC(=O)C(CC(=O)N1CCOCC1)CS(=O)(=O)Cc1ccccc1OC(F)F.
What is the InChIKey of N-(cyanomethyl)-2-[[2-(difluoromethoxy)phenyl]methylsulfonylmethyl]-4-morpholin-4-yl-4-oxobutanamide?
The InChIKey is CFCQPJANARRACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O6S/c20-19(21)30-16-4-2-1-3-14(16)12-31(27,28)13-15(18(26)23-6-5-22)11-17(25)24-7-9-29-10-8-24/h1-4,15,19H,6-13H2,(H,23,26).
What are the key properties of N-(cyanomethyl)-2-[[2-(difluoromethoxy)phenyl]methylsulfonylmethyl]-4-morpholin-4-yl-4-oxobutanamide?
N-(cyanomethyl)-2-[[2-(difluoromethoxy)phenyl]methylsulfonylmethyl]-4-morpholin-4-yl-4-oxobutanamide has a molecular weight of 459.47 g/mol, XLogP of 0.71, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-[[2-(difluoromethoxy)phenyl]methylsulfonylmethyl]-4-morpholin-4-yl-4-oxobutanamide is sourced from PubChem (CID 22054004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).