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

C22H28F2N4O7S — CID 91004779

IUPACN-[1-[[(2R)-4-cyanooxan-2-yl]amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]morpholine-4-carboxamide
SMILESN#CC1CCO[C@@H](NC(=O)C(CS(=O)(=O)Cc2ccccc2OC(F)F)NC(=O)N2CCOCC2)C1
InChIInChI=1S/C22H28F2N4O7S/c23-21(24)35-18-4-2-1-3-16(18)13-36(31,32)14-17(26-22(30)28-6-9-33-10-7-28)20(29)27-19-11-15(12-25)5-8-34-19/h1-4,15,17,19,21H,5-11,13-14H2,(H,26,30)(H,27,29)/t15?,17?,19-/m1/s1
InChIKeyJLTMHGNTOYAJBP-GXOAENINSA-N
MW530.55 g/mol
LogP1.01
Rot. Bonds9

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

N-[1-[[(2R)-4-cyanooxan-2-yl]amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]morpholine-4-carboxamide (PubChem CID 91004779) has the molecular formula C22H28F2N4O7S and a molecular weight of 530.55 g/mol. Its IUPAC name is N-[1-[[(2R)-4-cyanooxan-2-yl]amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[[(2R)-4-cyanooxan-2-yl]amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]morpholine-4-carboxamide
PubChem CID91004779
Molecular FormulaC22H28F2N4O7S
Molecular Weight530.55 g/mol
Exact Mass530.16
IUPAC NameN-[1-[[(2R)-4-cyanooxan-2-yl]amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]morpholine-4-carboxamide
SMILESN#CC1CCO[C@@H](NC(=O)C(CS(=O)(=O)Cc2ccccc2OC(F)F)NC(=O)N2CCOCC2)C1
InChIInChI=1S/C22H28F2N4O7S/c23-21(24)35-18-4-2-1-3-16(18)13-36(31,32)14-17(26-22(30)28-6-9-33-10-7-28)20(29)27-19-11-15(12-25)5-8-34-19/h1-4,15,17,19,21H,5-11,13-14H2,(H,26,30)(H,27,29)/t15?,17?,19-/m1/s1
InChIKeyJLTMHGNTOYAJBP-GXOAENINSA-N
XLogP1.01
TPSA147.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.55
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[1-[[(2R)-4-cyanooxan-2-yl]amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]morpholine-4-carboxamide with MolForge

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Related Compounds

N-(cyanomethyl)-2-[[2-(difluoromethoxy)phenyl]methylsulfonylmethyl]-4-morpholin-4-yl-4-oxobutanamide
CID 22054004
[(2R)-1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]carbamic acid
CID 142051589
3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-N-(1-morpholin-4-yl-1,2-dioxopentan-3-yl)propanamide
CID 10277225
N-[1-(cyanomethylcarbamoyl)-2-[[2-(difluoromethoxy)phenyl]methylsulfonyl]cyclopropyl]-N-methylmorpholine-4-carboxamide
CID 142051564
[3-[[3-benzylsulfonyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-4-oxoazetidin-2-yl] acetate
CID 69443596
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-[3-benzylsulfonyl-1-[(4-hydroxypyrrolidin-3-yl)amino]-1-oxopropan-2-yl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 131726314
N-[(2R)-1-[[1-(benzenesulfonyl)-4-oxopyrrolidin-3-yl]amino]-3-benzylsulfonyl-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 58824735
N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]-3,4-difluorobenzamide
CID 24885867
N-[3-benzylsulfonyl-1-[[(2S)-1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 142244238
N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]quinoline-3-carboxamide
CID 24886582
N-[[2-(difluoromethoxy)phenyl]methyl]-3-methylsulfonylazetidine-1-carboxamide
CID 122154861

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2R)-4-cyanooxan-2-yl]amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[1-[[(2R)-4-cyanooxan-2-yl]amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]morpholine-4-carboxamide (CID 91004779) is N-[1-[[(2R)-4-cyanooxan-2-yl]amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[1-[[(2R)-4-cyanooxan-2-yl]amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[1-[[(2R)-4-cyanooxan-2-yl]amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]morpholine-4-carboxamide is N#CC1CCO[C@@H](NC(=O)C(CS(=O)(=O)Cc2ccccc2OC(F)F)NC(=O)N2CCOCC2)C1.
What is the InChIKey of N-[1-[[(2R)-4-cyanooxan-2-yl]amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]morpholine-4-carboxamide?
The InChIKey is JLTMHGNTOYAJBP-GXOAENINSA-N. The full InChI is InChI=1S/C22H28F2N4O7S/c23-21(24)35-18-4-2-1-3-16(18)13-36(31,32)14-17(26-22(30)28-6-9-33-10-7-28)20(29)27-19-11-15(12-25)5-8-34-19/h1-4,15,17,19,21H,5-11,13-14H2,(H,26,30)(H,27,29)/t15?,17?,19-/m1/s1.
What are the key properties of N-[1-[[(2R)-4-cyanooxan-2-yl]amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]morpholine-4-carboxamide?
N-[1-[[(2R)-4-cyanooxan-2-yl]amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]morpholine-4-carboxamide has a molecular weight of 530.55 g/mol, XLogP of 1.01, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(2R)-4-cyanooxan-2-yl]amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 91004779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).