3-(2,4-dioxopyrimidin-1-yl)-N-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]propane-1-sulfonamide

C16H18F3N3O4S — CID 67021749

IUPAC3-(2,4-dioxopyrimidin-1-yl)-N-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]propane-1-sulfonamide
SMILESC[C@@H](NS(=O)(=O)CCCn1ccc(=O)[nH]c1=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H18F3N3O4S/c1-11(12-5-2-3-6-13(12)16(17,18)19)21-27(25,26)10-4-8-22-9-7-14(23)20-15(22)24/h2-3,5-7,9,11,21H,4,8,10H2,1H3,(H,20,23,24)/t11-/m1/s1
InChIKeyFFKFGPHSFMNPOA-LLVKDONJSA-N
MW405.40 g/mol
LogP1.63
Rot. Bonds7

About 3-(2,4-dioxopyrimidin-1-yl)-N-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]propane-1-sulfonamide

3-(2,4-dioxopyrimidin-1-yl)-N-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]propane-1-sulfonamide (PubChem CID 67021749) has the molecular formula C16H18F3N3O4S and a molecular weight of 405.40 g/mol. Its IUPAC name is 3-(2,4-dioxopyrimidin-1-yl)-N-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-(2,4-dioxopyrimidin-1-yl)-N-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]propane-1-sulfonamide
PubChem CID67021749
Molecular FormulaC16H18F3N3O4S
Molecular Weight405.40 g/mol
Exact Mass405.10
IUPAC Name3-(2,4-dioxopyrimidin-1-yl)-N-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]propane-1-sulfonamide
SMILESC[C@@H](NS(=O)(=O)CCCn1ccc(=O)[nH]c1=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H18F3N3O4S/c1-11(12-5-2-3-6-13(12)16(17,18)19)21-27(25,26)10-4-8-22-9-7-14(23)20-15(22)24/h2-3,5-7,9,11,21H,4,8,10H2,1H3,(H,20,23,24)/t11-/m1/s1
InChIKeyFFKFGPHSFMNPOA-LLVKDONJSA-N
XLogP1.63
TPSA101.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxopyrimidin-1-yl)-N-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]propane-1-sulfonamide?
The IUPAC name of 3-(2,4-dioxopyrimidin-1-yl)-N-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]propane-1-sulfonamide (CID 67021749) is 3-(2,4-dioxopyrimidin-1-yl)-N-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]propane-1-sulfonamide.
What is the SMILES notation for 3-(2,4-dioxopyrimidin-1-yl)-N-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]propane-1-sulfonamide?
The canonical SMILES for 3-(2,4-dioxopyrimidin-1-yl)-N-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]propane-1-sulfonamide is C[C@@H](NS(=O)(=O)CCCn1ccc(=O)[nH]c1=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 3-(2,4-dioxopyrimidin-1-yl)-N-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]propane-1-sulfonamide?
The InChIKey is FFKFGPHSFMNPOA-LLVKDONJSA-N. The full InChI is InChI=1S/C16H18F3N3O4S/c1-11(12-5-2-3-6-13(12)16(17,18)19)21-27(25,26)10-4-8-22-9-7-14(23)20-15(22)24/h2-3,5-7,9,11,21H,4,8,10H2,1H3,(H,20,23,24)/t11-/m1/s1.
What are the key properties of 3-(2,4-dioxopyrimidin-1-yl)-N-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]propane-1-sulfonamide?
3-(2,4-dioxopyrimidin-1-yl)-N-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]propane-1-sulfonamide has a molecular weight of 405.40 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dioxopyrimidin-1-yl)-N-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]propane-1-sulfonamide is sourced from PubChem (CID 67021749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).