2-chloro-N-(1-cyanocyclopropyl)-3-methyl-5-[2-(trifluoromethylsulfonylamino)propoxy]benzamide

C16H17ClF3N3O4S — CID 175305259

IUPAC2-chloro-N-(1-cyanocyclopropyl)-3-methyl-5-[2-(trifluoromethylsulfonylamino)propoxy]benzamide
SMILESCc1cc(OCC(C)NS(=O)(=O)C(F)(F)F)cc(C(=O)NC2(C#N)CC2)c1Cl
InChIInChI=1S/C16H17ClF3N3O4S/c1-9-5-11(27-7-10(2)23-28(25,26)16(18,19)20)6-12(13(9)17)14(24)22-15(8-21)3-4-15/h5-6,10,23H,3-4,7H2,1-2H3,(H,22,24)
InChIKeyDJUJUGCBOKKLCA-UHFFFAOYSA-N
MW439.84 g/mol
LogP2.64
Rot. Bonds7

About 2-chloro-N-(1-cyanocyclopropyl)-3-methyl-5-[2-(trifluoromethylsulfonylamino)propoxy]benzamide

2-chloro-N-(1-cyanocyclopropyl)-3-methyl-5-[2-(trifluoromethylsulfonylamino)propoxy]benzamide (PubChem CID 175305259) has the molecular formula C16H17ClF3N3O4S and a molecular weight of 439.84 g/mol. Its IUPAC name is 2-chloro-N-(1-cyanocyclopropyl)-3-methyl-5-[2-(trifluoromethylsulfonylamino)propoxy]benzamide.

Molecular Properties

Compound Name2-chloro-N-(1-cyanocyclopropyl)-3-methyl-5-[2-(trifluoromethylsulfonylamino)propoxy]benzamide
PubChem CID175305259
Molecular FormulaC16H17ClF3N3O4S
Molecular Weight439.84 g/mol
Exact Mass439.06
IUPAC Name2-chloro-N-(1-cyanocyclopropyl)-3-methyl-5-[2-(trifluoromethylsulfonylamino)propoxy]benzamide
SMILESCc1cc(OCC(C)NS(=O)(=O)C(F)(F)F)cc(C(=O)NC2(C#N)CC2)c1Cl
InChIInChI=1S/C16H17ClF3N3O4S/c1-9-5-11(27-7-10(2)23-28(25,26)16(18,19)20)6-12(13(9)17)14(24)22-15(8-21)3-4-15/h5-6,10,23H,3-4,7H2,1-2H3,(H,22,24)
InChIKeyDJUJUGCBOKKLCA-UHFFFAOYSA-N
XLogP2.64
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.84
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-cyanocyclopropyl)-3-methyl-5-[2-(trifluoromethylsulfonylamino)propoxy]benzamide?
The IUPAC name of 2-chloro-N-(1-cyanocyclopropyl)-3-methyl-5-[2-(trifluoromethylsulfonylamino)propoxy]benzamide (CID 175305259) is 2-chloro-N-(1-cyanocyclopropyl)-3-methyl-5-[2-(trifluoromethylsulfonylamino)propoxy]benzamide.
What is the SMILES notation for 2-chloro-N-(1-cyanocyclopropyl)-3-methyl-5-[2-(trifluoromethylsulfonylamino)propoxy]benzamide?
The canonical SMILES for 2-chloro-N-(1-cyanocyclopropyl)-3-methyl-5-[2-(trifluoromethylsulfonylamino)propoxy]benzamide is Cc1cc(OCC(C)NS(=O)(=O)C(F)(F)F)cc(C(=O)NC2(C#N)CC2)c1Cl.
What is the InChIKey of 2-chloro-N-(1-cyanocyclopropyl)-3-methyl-5-[2-(trifluoromethylsulfonylamino)propoxy]benzamide?
The InChIKey is DJUJUGCBOKKLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3N3O4S/c1-9-5-11(27-7-10(2)23-28(25,26)16(18,19)20)6-12(13(9)17)14(24)22-15(8-21)3-4-15/h5-6,10,23H,3-4,7H2,1-2H3,(H,22,24).
What are the key properties of 2-chloro-N-(1-cyanocyclopropyl)-3-methyl-5-[2-(trifluoromethylsulfonylamino)propoxy]benzamide?
2-chloro-N-(1-cyanocyclopropyl)-3-methyl-5-[2-(trifluoromethylsulfonylamino)propoxy]benzamide has a molecular weight of 439.84 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-cyanocyclopropyl)-3-methyl-5-[2-(trifluoromethylsulfonylamino)propoxy]benzamide is sourced from PubChem (CID 175305259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).