N-carbamoyl-N-cyano-4-[2-(trifluoromethoxy)phenyl]sulfonylbutanamide

C13H12F3N3O5S — CID 173198351

IUPACN-carbamoyl-N-cyano-4-[2-(trifluoromethoxy)phenyl]sulfonylbutanamide
SMILESN#CN(C(N)=O)C(=O)CCCS(=O)(=O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C13H12F3N3O5S/c14-13(15,16)24-9-4-1-2-5-10(9)25(22,23)7-3-6-11(20)19(8-17)12(18)21/h1-2,4-5H,3,6-7H2,(H2,18,21)
InChIKeyDZNWPDMDTARXFP-UHFFFAOYSA-N
MW379.32 g/mol
LogP1.53
Rot. Bonds6

About N-carbamoyl-N-cyano-4-[2-(trifluoromethoxy)phenyl]sulfonylbutanamide

N-carbamoyl-N-cyano-4-[2-(trifluoromethoxy)phenyl]sulfonylbutanamide (PubChem CID 173198351) has the molecular formula C13H12F3N3O5S and a molecular weight of 379.32 g/mol. Its IUPAC name is N-carbamoyl-N-cyano-4-[2-(trifluoromethoxy)phenyl]sulfonylbutanamide.

Molecular Properties

Compound NameN-carbamoyl-N-cyano-4-[2-(trifluoromethoxy)phenyl]sulfonylbutanamide
PubChem CID173198351
Molecular FormulaC13H12F3N3O5S
Molecular Weight379.32 g/mol
Exact Mass379.04
IUPAC NameN-carbamoyl-N-cyano-4-[2-(trifluoromethoxy)phenyl]sulfonylbutanamide
SMILESN#CN(C(N)=O)C(=O)CCCS(=O)(=O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C13H12F3N3O5S/c14-13(15,16)24-9-4-1-2-5-10(9)25(22,23)7-3-6-11(20)19(8-17)12(18)21/h1-2,4-5H,3,6-7H2,(H2,18,21)
InChIKeyDZNWPDMDTARXFP-UHFFFAOYSA-N
XLogP1.53
TPSA130.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.32
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-carbamoyl-N-cyano-4-[2-(trifluoromethoxy)phenyl]sulfonylbutanamide?
The IUPAC name of N-carbamoyl-N-cyano-4-[2-(trifluoromethoxy)phenyl]sulfonylbutanamide (CID 173198351) is N-carbamoyl-N-cyano-4-[2-(trifluoromethoxy)phenyl]sulfonylbutanamide.
What is the SMILES notation for N-carbamoyl-N-cyano-4-[2-(trifluoromethoxy)phenyl]sulfonylbutanamide?
The canonical SMILES for N-carbamoyl-N-cyano-4-[2-(trifluoromethoxy)phenyl]sulfonylbutanamide is N#CN(C(N)=O)C(=O)CCCS(=O)(=O)c1ccccc1OC(F)(F)F.
What is the InChIKey of N-carbamoyl-N-cyano-4-[2-(trifluoromethoxy)phenyl]sulfonylbutanamide?
The InChIKey is DZNWPDMDTARXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O5S/c14-13(15,16)24-9-4-1-2-5-10(9)25(22,23)7-3-6-11(20)19(8-17)12(18)21/h1-2,4-5H,3,6-7H2,(H2,18,21).
What are the key properties of N-carbamoyl-N-cyano-4-[2-(trifluoromethoxy)phenyl]sulfonylbutanamide?
N-carbamoyl-N-cyano-4-[2-(trifluoromethoxy)phenyl]sulfonylbutanamide has a molecular weight of 379.32 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamoyl-N-cyano-4-[2-(trifluoromethoxy)phenyl]sulfonylbutanamide is sourced from PubChem (CID 173198351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).