N-[(2S)-1-[cyano(methyl)amino]-1-oxo-4-[2-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]morpholine-4-carboxamide

C18H21F3N4O6S — CID 91587368

IUPACN-[(2S)-1-[cyano(methyl)amino]-1-oxo-4-[2-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]morpholine-4-carboxamide
SMILESCN(C#N)C(=O)[C@H](CCS(=O)(=O)c1ccccc1OC(F)(F)F)NC(=O)N1CCOCC1
InChIInChI=1S/C18H21F3N4O6S/c1-24(12-22)16(26)13(23-17(27)25-7-9-30-10-8-25)6-11-32(28,29)15-5-3-2-4-14(15)31-18(19,20)21/h2-5,13H,6-11H2,1H3,(H,23,27)/t13-/m0/s1
InChIKeyDACSLIJLBKDTTH-ZDUSSCGKSA-N
MW478.45 g/mol
LogP1.10
Rot. Bonds7

About N-[(2S)-1-[cyano(methyl)amino]-1-oxo-4-[2-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]morpholine-4-carboxamide

N-[(2S)-1-[cyano(methyl)amino]-1-oxo-4-[2-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]morpholine-4-carboxamide (PubChem CID 91587368) has the molecular formula C18H21F3N4O6S and a molecular weight of 478.45 g/mol. Its IUPAC name is N-[(2S)-1-[cyano(methyl)amino]-1-oxo-4-[2-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[cyano(methyl)amino]-1-oxo-4-[2-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]morpholine-4-carboxamide
PubChem CID91587368
Molecular FormulaC18H21F3N4O6S
Molecular Weight478.45 g/mol
Exact Mass478.11
IUPAC NameN-[(2S)-1-[cyano(methyl)amino]-1-oxo-4-[2-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]morpholine-4-carboxamide
SMILESCN(C#N)C(=O)[C@H](CCS(=O)(=O)c1ccccc1OC(F)(F)F)NC(=O)N1CCOCC1
InChIInChI=1S/C18H21F3N4O6S/c1-24(12-22)16(26)13(23-17(27)25-7-9-30-10-8-25)6-11-32(28,29)15-5-3-2-4-14(15)31-18(19,20)21/h2-5,13H,6-11H2,1H3,(H,23,27)/t13-/m0/s1
InChIKeyDACSLIJLBKDTTH-ZDUSSCGKSA-N
XLogP1.10
TPSA129.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.45
LogP ≤ 51.10
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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Related Compounds

N-[(2R)-1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 9804278
N-[3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxo-1-[(2-oxocyclobutyl)amino]propan-2-yl]morpholine-4-carboxamide
CID 10206592
N-[1-(cyanomethylamino)-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 18381711
N-[(2R)-1-[cyano(methyl)amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 24887083
(2S)-2-amino-N-(cyanomethyl)-4-[2-(trifluoromethoxy)phenyl]sulfonylbutanamide
CID 87934446
N-[(2S)-1-[cyano(methyl)amino]-1-oxo-4-[4-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]morpholine-4-carboxamide
CID 90843867
N-[(2S)-1-(cyanomethylamino)-1-oxo-4-[2-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]morpholine-4-carboxamide
CID 140080194
N-[(2S)-1-(cyanomethylamino)-1-oxo-4-[4-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]morpholine-4-carboxamide
CID 140515419
N-[1-(cyanomethylcarbamoyl)-2-[[2-(difluoromethoxy)phenyl]methylsulfonyl]cyclopropyl]-N-methylmorpholine-4-carboxamide
CID 142051564
2-[(5-fluoro-2-methoxyphenyl)sulfonylamino]-N-(2-morpholin-4-ylethyl)propanamide
CID 43890677
[(2S)-1-(cyanomethylamino)-1-oxo-4-[2-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]azanide
CID 154451728
N-[2-(Diethylamino)ethyl]-3-[[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl]-1-piperidinecarboxamide
CID 13608033

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[cyano(methyl)amino]-1-oxo-4-[2-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[(2S)-1-[cyano(methyl)amino]-1-oxo-4-[2-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]morpholine-4-carboxamide (CID 91587368) is N-[(2S)-1-[cyano(methyl)amino]-1-oxo-4-[2-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[cyano(methyl)amino]-1-oxo-4-[2-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[cyano(methyl)amino]-1-oxo-4-[2-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]morpholine-4-carboxamide is CN(C#N)C(=O)[C@H](CCS(=O)(=O)c1ccccc1OC(F)(F)F)NC(=O)N1CCOCC1.
What is the InChIKey of N-[(2S)-1-[cyano(methyl)amino]-1-oxo-4-[2-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]morpholine-4-carboxamide?
The InChIKey is DACSLIJLBKDTTH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21F3N4O6S/c1-24(12-22)16(26)13(23-17(27)25-7-9-30-10-8-25)6-11-32(28,29)15-5-3-2-4-14(15)31-18(19,20)21/h2-5,13H,6-11H2,1H3,(H,23,27)/t13-/m0/s1.
What are the key properties of N-[(2S)-1-[cyano(methyl)amino]-1-oxo-4-[2-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]morpholine-4-carboxamide?
N-[(2S)-1-[cyano(methyl)amino]-1-oxo-4-[2-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]morpholine-4-carboxamide has a molecular weight of 478.45 g/mol, XLogP of 1.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[cyano(methyl)amino]-1-oxo-4-[2-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 91587368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).