N-(cyclobutylmethyl)-2-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethanesulfonamide

C13H19F3N4O2S — CID 75452880

IUPACN-(cyclobutylmethyl)-2-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethanesulfonamide
SMILESCc1cc(C(F)(F)F)nc(NCCS(=O)(=O)NCC2CCC2)n1
InChIInChI=1S/C13H19F3N4O2S/c1-9-7-11(13(14,15)16)20-12(19-9)17-5-6-23(21,22)18-8-10-3-2-4-10/h7,10,18H,2-6,8H2,1H3,(H,17,19,20)
InChIKeyVYRGWXKCMPYQHR-UHFFFAOYSA-N
MW352.38 g/mol
LogP1.94
Rot. Bonds7

About N-(cyclobutylmethyl)-2-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethanesulfonamide

N-(cyclobutylmethyl)-2-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethanesulfonamide (PubChem CID 75452880) has the molecular formula C13H19F3N4O2S and a molecular weight of 352.38 g/mol. Its IUPAC name is N-(cyclobutylmethyl)-2-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethanesulfonamide.

Molecular Properties

Compound NameN-(cyclobutylmethyl)-2-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethanesulfonamide
PubChem CID75452880
Molecular FormulaC13H19F3N4O2S
Molecular Weight352.38 g/mol
Exact Mass352.12
IUPAC NameN-(cyclobutylmethyl)-2-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethanesulfonamide
SMILESCc1cc(C(F)(F)F)nc(NCCS(=O)(=O)NCC2CCC2)n1
InChIInChI=1S/C13H19F3N4O2S/c1-9-7-11(13(14,15)16)20-12(19-9)17-5-6-23(21,22)18-8-10-3-2-4-10/h7,10,18H,2-6,8H2,1H3,(H,17,19,20)
InChIKeyVYRGWXKCMPYQHR-UHFFFAOYSA-N
XLogP1.94
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(cyclobutylmethyl)-2-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethanesulfonamide?
The IUPAC name of N-(cyclobutylmethyl)-2-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethanesulfonamide (CID 75452880) is N-(cyclobutylmethyl)-2-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethanesulfonamide.
What is the SMILES notation for N-(cyclobutylmethyl)-2-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethanesulfonamide?
The canonical SMILES for N-(cyclobutylmethyl)-2-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethanesulfonamide is Cc1cc(C(F)(F)F)nc(NCCS(=O)(=O)NCC2CCC2)n1.
What is the InChIKey of N-(cyclobutylmethyl)-2-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethanesulfonamide?
The InChIKey is VYRGWXKCMPYQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O2S/c1-9-7-11(13(14,15)16)20-12(19-9)17-5-6-23(21,22)18-8-10-3-2-4-10/h7,10,18H,2-6,8H2,1H3,(H,17,19,20).
What are the key properties of N-(cyclobutylmethyl)-2-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethanesulfonamide?
N-(cyclobutylmethyl)-2-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethanesulfonamide has a molecular weight of 352.38 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclobutylmethyl)-2-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]ethanesulfonamide is sourced from PubChem (CID 75452880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).