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

C18H22F2N4O6S — CID 24887083

IUPACN-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]morpholine-4-carboxamide
SMILESCN(C#N)C(=O)[C@H](CS(=O)(=O)Cc1ccccc1OC(F)F)NC(=O)N1CCOCC1
InChIInChI=1S/C18H22F2N4O6S/c1-23(12-21)16(25)14(22-18(26)24-6-8-29-9-7-24)11-31(27,28)10-13-4-2-3-5-15(13)30-17(19)20/h2-5,14,17H,6-11H2,1H3,(H,22,26)/t14-/m0/s1
InChIKeyBRELVRNOORWEBA-AWEZNQCLSA-N
MW460.46 g/mol
LogP0.55
Rot. Bonds8

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

N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]morpholine-4-carboxamide (PubChem CID 24887083) has the molecular formula C18H22F2N4O6S and a molecular weight of 460.46 g/mol. Its IUPAC name is N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]morpholine-4-carboxamide
PubChem CID24887083
Molecular FormulaC18H22F2N4O6S
Molecular Weight460.46 g/mol
Exact Mass460.12
IUPAC NameN-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]morpholine-4-carboxamide
SMILESCN(C#N)C(=O)[C@H](CS(=O)(=O)Cc1ccccc1OC(F)F)NC(=O)N1CCOCC1
InChIInChI=1S/C18H22F2N4O6S/c1-23(12-21)16(25)14(22-18(26)24-6-8-29-9-7-24)11-31(27,28)10-13-4-2-3-5-15(13)30-17(19)20/h2-5,14,17H,6-11H2,1H3,(H,22,26)/t14-/m0/s1
InChIKeyBRELVRNOORWEBA-AWEZNQCLSA-N
XLogP0.55
TPSA129.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]morpholine-4-carboxamide (CID 24887083) is N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]morpholine-4-carboxamide is CN(C#N)C(=O)[C@H](CS(=O)(=O)Cc1ccccc1OC(F)F)NC(=O)N1CCOCC1.
What is the InChIKey of N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]morpholine-4-carboxamide?
The InChIKey is BRELVRNOORWEBA-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22F2N4O6S/c1-23(12-21)16(25)14(22-18(26)24-6-8-29-9-7-24)11-31(27,28)10-13-4-2-3-5-15(13)30-17(19)20/h2-5,14,17H,6-11H2,1H3,(H,22,26)/t14-/m0/s1.
What are the key properties of N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]morpholine-4-carboxamide?
N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]morpholine-4-carboxamide has a molecular weight of 460.46 g/mol, XLogP of 0.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 24887083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).