(2S,3S)-3-(5-bromopyrimidin-2-yl)-3-fluorobutane-2-sulfonamide

C8H11BrFN3O2S — CID 122702382

IUPAC(2S,3S)-3-(5-bromopyrimidin-2-yl)-3-fluorobutane-2-sulfonamide
SMILESC[C@@H]([C@@](C)(F)c1ncc(Br)cn1)S(N)(=O)=O
InChIInChI=1S/C8H11BrFN3O2S/c1-5(16(11,14)15)8(2,10)7-12-3-6(9)4-13-7/h3-5H,1-2H3,(H2,11,14,15)/t5-,8+/m0/s1
InChIKeyJPJUOQCTJJTZTM-YLWLKBPMSA-N
MW312.16 g/mol
LogP1.10
Rot. Bonds3

About (2S,3S)-3-(5-bromopyrimidin-2-yl)-3-fluorobutane-2-sulfonamide

(2S,3S)-3-(5-bromopyrimidin-2-yl)-3-fluorobutane-2-sulfonamide (PubChem CID 122702382) has the molecular formula C8H11BrFN3O2S and a molecular weight of 312.16 g/mol. Its IUPAC name is (2S,3S)-3-(5-bromopyrimidin-2-yl)-3-fluorobutane-2-sulfonamide.

Molecular Properties

Compound Name(2S,3S)-3-(5-bromopyrimidin-2-yl)-3-fluorobutane-2-sulfonamide
PubChem CID122702382
Molecular FormulaC8H11BrFN3O2S
Molecular Weight312.16 g/mol
Exact Mass310.97
IUPAC Name(2S,3S)-3-(5-bromopyrimidin-2-yl)-3-fluorobutane-2-sulfonamide
SMILESC[C@@H]([C@@](C)(F)c1ncc(Br)cn1)S(N)(=O)=O
InChIInChI=1S/C8H11BrFN3O2S/c1-5(16(11,14)15)8(2,10)7-12-3-6(9)4-13-7/h3-5H,1-2H3,(H2,11,14,15)/t5-,8+/m0/s1
InChIKeyJPJUOQCTJJTZTM-YLWLKBPMSA-N
XLogP1.10
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

US10058550, Example 313.0
CID 122701338
(2S,3R)-3-(5-Methylpyrimidin-2-yl)butane-2-sulfonamide
CID 122702009
US10058550, Example 676.0
CID 122701357
[1-(5-Bromopyrimidin-2-yl)piperidin-4-yl]methanesulfonamide
CID 60301772
1-[1-(5-bromopyrimidin-2-yl)pyrrolidin-2-yl]-N-methylmethanesulfonamide
CID 71976832
5-bromo-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]pyrimidin-2-amine
CID 71980260
5-bromo-4-N-methyl-2-N-(2-methylsulfonylethyl)pyrimidine-2,4-diamine
CID 91650182
(3S)-1-(5-bromopyrimidin-4-yl)pyrrolidine-3-sulfonamide
CID 164643242
N-[(5-fluoropyrimidin-2-yl)methylidene]-2-methylpropane-2-sulfinamide
CID 66624389
1-(5-Fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 122701319
(2R,3R)-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonyl fluoride
CID 122701416
(2S,3R)-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide
CID 122701425

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(5-bromopyrimidin-2-yl)-3-fluorobutane-2-sulfonamide?
The IUPAC name of (2S,3S)-3-(5-bromopyrimidin-2-yl)-3-fluorobutane-2-sulfonamide (CID 122702382) is (2S,3S)-3-(5-bromopyrimidin-2-yl)-3-fluorobutane-2-sulfonamide.
What is the SMILES notation for (2S,3S)-3-(5-bromopyrimidin-2-yl)-3-fluorobutane-2-sulfonamide?
The canonical SMILES for (2S,3S)-3-(5-bromopyrimidin-2-yl)-3-fluorobutane-2-sulfonamide is C[C@@H]([C@@](C)(F)c1ncc(Br)cn1)S(N)(=O)=O.
What is the InChIKey of (2S,3S)-3-(5-bromopyrimidin-2-yl)-3-fluorobutane-2-sulfonamide?
The InChIKey is JPJUOQCTJJTZTM-YLWLKBPMSA-N. The full InChI is InChI=1S/C8H11BrFN3O2S/c1-5(16(11,14)15)8(2,10)7-12-3-6(9)4-13-7/h3-5H,1-2H3,(H2,11,14,15)/t5-,8+/m0/s1.
What are the key properties of (2S,3S)-3-(5-bromopyrimidin-2-yl)-3-fluorobutane-2-sulfonamide?
(2S,3S)-3-(5-bromopyrimidin-2-yl)-3-fluorobutane-2-sulfonamide has a molecular weight of 312.16 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(5-bromopyrimidin-2-yl)-3-fluorobutane-2-sulfonamide is sourced from PubChem (CID 122702382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).