(2S)-N-(cyanomethyl)-3-cyclohexyl-2-(trifluoromethylsulfonylamino)propanamide

C12H18F3N3O3S — CID 23383132

IUPAC(2S)-N-(cyanomethyl)-3-cyclohexyl-2-(trifluoromethylsulfonylamino)propanamide
SMILESN#CCNC(=O)[C@H](CC1CCCCC1)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H18F3N3O3S/c13-12(14,15)22(20,21)18-10(11(19)17-7-6-16)8-9-4-2-1-3-5-9/h9-10,18H,1-5,7-8H2,(H,17,19)/t10-/m0/s1
InChIKeyDZVCTJVNZHRFSP-JTQLQIEISA-N
MW341.36 g/mol
LogP1.40
Rot. Bonds6

About (2S)-N-(cyanomethyl)-3-cyclohexyl-2-(trifluoromethylsulfonylamino)propanamide

(2S)-N-(cyanomethyl)-3-cyclohexyl-2-(trifluoromethylsulfonylamino)propanamide (PubChem CID 23383132) has the molecular formula C12H18F3N3O3S and a molecular weight of 341.36 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-3-cyclohexyl-2-(trifluoromethylsulfonylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-(cyanomethyl)-3-cyclohexyl-2-(trifluoromethylsulfonylamino)propanamide
PubChem CID23383132
Molecular FormulaC12H18F3N3O3S
Molecular Weight341.36 g/mol
Exact Mass341.10
IUPAC Name(2S)-N-(cyanomethyl)-3-cyclohexyl-2-(trifluoromethylsulfonylamino)propanamide
SMILESN#CCNC(=O)[C@H](CC1CCCCC1)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H18F3N3O3S/c13-12(14,15)22(20,21)18-10(11(19)17-7-6-16)8-9-4-2-1-3-5-9/h9-10,18H,1-5,7-8H2,(H,17,19)/t10-/m0/s1
InChIKeyDZVCTJVNZHRFSP-JTQLQIEISA-N
XLogP1.40
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyanomethyl)-3-cyclohexyl-2-(trifluoromethylsulfonylamino)propanamide?
The IUPAC name of (2S)-N-(cyanomethyl)-3-cyclohexyl-2-(trifluoromethylsulfonylamino)propanamide (CID 23383132) is (2S)-N-(cyanomethyl)-3-cyclohexyl-2-(trifluoromethylsulfonylamino)propanamide.
What is the SMILES notation for (2S)-N-(cyanomethyl)-3-cyclohexyl-2-(trifluoromethylsulfonylamino)propanamide?
The canonical SMILES for (2S)-N-(cyanomethyl)-3-cyclohexyl-2-(trifluoromethylsulfonylamino)propanamide is N#CCNC(=O)[C@H](CC1CCCCC1)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of (2S)-N-(cyanomethyl)-3-cyclohexyl-2-(trifluoromethylsulfonylamino)propanamide?
The InChIKey is DZVCTJVNZHRFSP-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18F3N3O3S/c13-12(14,15)22(20,21)18-10(11(19)17-7-6-16)8-9-4-2-1-3-5-9/h9-10,18H,1-5,7-8H2,(H,17,19)/t10-/m0/s1.
What are the key properties of (2S)-N-(cyanomethyl)-3-cyclohexyl-2-(trifluoromethylsulfonylamino)propanamide?
(2S)-N-(cyanomethyl)-3-cyclohexyl-2-(trifluoromethylsulfonylamino)propanamide has a molecular weight of 341.36 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyanomethyl)-3-cyclohexyl-2-(trifluoromethylsulfonylamino)propanamide is sourced from PubChem (CID 23383132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).