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

C18H21F3N4O6S — CID 140515419

IUPACN-[(2S)-1-(cyanomethylamino)-1-oxo-4-[4-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]morpholine-4-carboxamide
SMILESN#CCNC(=O)[C@H](CCS(=O)(=O)c1ccc(OC(F)(F)F)cc1)NC(=O)N1CCOCC1
InChIInChI=1S/C18H21F3N4O6S/c19-18(20,21)31-13-1-3-14(4-2-13)32(28,29)12-5-15(16(26)23-7-6-22)24-17(27)25-8-10-30-11-9-25/h1-4,15H,5,7-12H2,(H,23,26)(H,24,27)/t15-/m0/s1
InChIKeyGDGYZUAZRIFVGX-HNNXBMFYSA-N
MW478.45 g/mol
LogP0.80
Rot. Bonds8

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

N-[(2S)-1-(cyanomethylamino)-1-oxo-4-[4-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]morpholine-4-carboxamide (PubChem CID 140515419) has the molecular formula C18H21F3N4O6S and a molecular weight of 478.45 g/mol. Its IUPAC name is N-[(2S)-1-(cyanomethylamino)-1-oxo-4-[4-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(cyanomethylamino)-1-oxo-4-[4-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]morpholine-4-carboxamide
PubChem CID140515419
Molecular FormulaC18H21F3N4O6S
Molecular Weight478.45 g/mol
Exact Mass478.11
IUPAC NameN-[(2S)-1-(cyanomethylamino)-1-oxo-4-[4-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]morpholine-4-carboxamide
SMILESN#CCNC(=O)[C@H](CCS(=O)(=O)c1ccc(OC(F)(F)F)cc1)NC(=O)N1CCOCC1
InChIInChI=1S/C18H21F3N4O6S/c19-18(20,21)31-13-1-3-14(4-2-13)32(28,29)12-5-15(16(26)23-7-6-22)24-17(27)25-8-10-30-11-9-25/h1-4,15H,5,7-12H2,(H,23,26)(H,24,27)/t15-/m0/s1
InChIKeyGDGYZUAZRIFVGX-HNNXBMFYSA-N
XLogP0.80
TPSA137.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.45
LogP ≤ 50.80
H-Bond Donors ≤ 52
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-[(2S)-1-(cyanomethylamino)-1-oxo-4-[4-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[(2S)-1-(cyanomethylamino)-1-oxo-4-[4-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]morpholine-4-carboxamide (CID 140515419) is N-[(2S)-1-(cyanomethylamino)-1-oxo-4-[4-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-(cyanomethylamino)-1-oxo-4-[4-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[(2S)-1-(cyanomethylamino)-1-oxo-4-[4-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]morpholine-4-carboxamide is N#CCNC(=O)[C@H](CCS(=O)(=O)c1ccc(OC(F)(F)F)cc1)NC(=O)N1CCOCC1.
What is the InChIKey of N-[(2S)-1-(cyanomethylamino)-1-oxo-4-[4-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]morpholine-4-carboxamide?
The InChIKey is GDGYZUAZRIFVGX-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21F3N4O6S/c19-18(20,21)31-13-1-3-14(4-2-13)32(28,29)12-5-15(16(26)23-7-6-22)24-17(27)25-8-10-30-11-9-25/h1-4,15H,5,7-12H2,(H,23,26)(H,24,27)/t15-/m0/s1.
What are the key properties of N-[(2S)-1-(cyanomethylamino)-1-oxo-4-[4-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]morpholine-4-carboxamide?
N-[(2S)-1-(cyanomethylamino)-1-oxo-4-[4-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]morpholine-4-carboxamide has a molecular weight of 478.45 g/mol, XLogP of 0.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(cyanomethylamino)-1-oxo-4-[4-(trifluoromethoxy)phenyl]sulfonylbutan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 140515419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).