2-(2-chloro-3-pyrimidin-2-ylsulfonylbutan-2-yl)-5-fluoropyrimidine;(E)-3-(5-fluoropyrimidin-2-yl)but-2-ene-2-sulfonamide

C20H22ClF2N7O4S2 — CID 160542087

IUPAC2-(2-chloro-3-pyrimidin-2-ylsulfonylbutan-2-yl)-5-fluoropyrimidine;(E)-3-(5-fluoropyrimidin-2-yl)but-2-ene-2-sulfonamide
SMILESC/C(=C(/C)S(N)(=O)=O)c1ncc(F)cn1.CC(C(C)(Cl)c1ncc(F)cn1)S(=O)(=O)c1ncccn1
InChIInChI=1S/C12H12ClFN4O2S.C8H10FN3O2S/c1-8(21(19,20)11-15-4-3-5-16-11)12(2,13)10-17-6-9(14)7-18-10;1-5(6(2)15(10,13)14)8-11-3-7(9)4-12-8/h3-8H,1-2H3;3-4H,1-2H3,(H2,10,13,14)/b;6-5+
InChIKeyQWXMOUWREAAAFH-MXDQRGINSA-N
MW562.02 g/mol
LogP2.38
Rot. Bonds6

About 2-(2-chloro-3-pyrimidin-2-ylsulfonylbutan-2-yl)-5-fluoropyrimidine;(E)-3-(5-fluoropyrimidin-2-yl)but-2-ene-2-sulfonamide

2-(2-chloro-3-pyrimidin-2-ylsulfonylbutan-2-yl)-5-fluoropyrimidine;(E)-3-(5-fluoropyrimidin-2-yl)but-2-ene-2-sulfonamide (PubChem CID 160542087) has the molecular formula C20H22ClF2N7O4S2 and a molecular weight of 562.02 g/mol. Its IUPAC name is 2-(2-chloro-3-pyrimidin-2-ylsulfonylbutan-2-yl)-5-fluoropyrimidine;(E)-3-(5-fluoropyrimidin-2-yl)but-2-ene-2-sulfonamide.

Molecular Properties

Compound Name2-(2-chloro-3-pyrimidin-2-ylsulfonylbutan-2-yl)-5-fluoropyrimidine;(E)-3-(5-fluoropyrimidin-2-yl)but-2-ene-2-sulfonamide
PubChem CID160542087
Molecular FormulaC20H22ClF2N7O4S2
Molecular Weight562.02 g/mol
Exact Mass561.08
IUPAC Name2-(2-chloro-3-pyrimidin-2-ylsulfonylbutan-2-yl)-5-fluoropyrimidine;(E)-3-(5-fluoropyrimidin-2-yl)but-2-ene-2-sulfonamide
SMILESC/C(=C(/C)S(N)(=O)=O)c1ncc(F)cn1.CC(C(C)(Cl)c1ncc(F)cn1)S(=O)(=O)c1ncccn1
InChIInChI=1S/C12H12ClFN4O2S.C8H10FN3O2S/c1-8(21(19,20)11-15-4-3-5-16-11)12(2,13)10-17-6-9(14)7-18-10;1-5(6(2)15(10,13)14)8-11-3-7(9)4-12-8/h3-8H,1-2H3;3-4H,1-2H3,(H2,10,13,14)/b;6-5+
InChIKeyQWXMOUWREAAAFH-MXDQRGINSA-N
XLogP2.38
TPSA171.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.02
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-3-pyrimidin-2-ylsulfonylbutan-2-yl)-5-fluoropyrimidine
CID 122701962
2-(2-chloro-1-pyrimidin-2-ylsulfonylpropan-2-yl)-5-fluoropyrimidine
CID 150854643
(1S,2S)-1-(5-fluoropyrimidin-2-yl)-2-pyrimidin-2-ylsulfonylpropan-1-ol
CID 126553351
5-fluoro-2-[(2R)-2-pyrimidin-2-ylsulfonylpropyl]pyrimidine
CID 163656724
(2S)-2-(5-fluoropyrimidin-2-yl)-2-hydroxypropane-1-sulfonamide
CID 134541723
3-(5-fluoro-2-pyridinyl)-3-hydroxybutane-2-sulfonamide
CID 155408916
(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide;(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide;5-fluoro-2-[(2R,3R)-3-pyrimidin-2-ylsulfonylbutan-2-yl]pyrimidine;5-fluoro-2-[(2S,3S)-3-pyrimidin-2-ylsulfonylbutan-2-yl]pyrimidine
CID 158967797
2-tert-butyl-5-fluoropyrimidine
CID 22958265
(3R)-3-(5-bromopyrimidin-2-yl)-3-fluorobutane-2-sulfonamide
CID 146417032
(2S)-2-(5-fluoropyrimidin-2-yl)propane-1-sulfonamide;(2R)-2-(5-fluoropyrimidin-2-yl)propane-1-sulfonamide
CID 159694547
2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylsulfonyl)pyrimidine
CID 166636916
2-tert-butyl-5-fluoropyrimidine;2-tert-butylpyrimidine;2-tert-butyltriazole
CID 165041459

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-3-pyrimidin-2-ylsulfonylbutan-2-yl)-5-fluoropyrimidine;(E)-3-(5-fluoropyrimidin-2-yl)but-2-ene-2-sulfonamide?
The IUPAC name of 2-(2-chloro-3-pyrimidin-2-ylsulfonylbutan-2-yl)-5-fluoropyrimidine;(E)-3-(5-fluoropyrimidin-2-yl)but-2-ene-2-sulfonamide (CID 160542087) is 2-(2-chloro-3-pyrimidin-2-ylsulfonylbutan-2-yl)-5-fluoropyrimidine;(E)-3-(5-fluoropyrimidin-2-yl)but-2-ene-2-sulfonamide.
What is the SMILES notation for 2-(2-chloro-3-pyrimidin-2-ylsulfonylbutan-2-yl)-5-fluoropyrimidine;(E)-3-(5-fluoropyrimidin-2-yl)but-2-ene-2-sulfonamide?
The canonical SMILES for 2-(2-chloro-3-pyrimidin-2-ylsulfonylbutan-2-yl)-5-fluoropyrimidine;(E)-3-(5-fluoropyrimidin-2-yl)but-2-ene-2-sulfonamide is C/C(=C(/C)S(N)(=O)=O)c1ncc(F)cn1.CC(C(C)(Cl)c1ncc(F)cn1)S(=O)(=O)c1ncccn1.
What is the InChIKey of 2-(2-chloro-3-pyrimidin-2-ylsulfonylbutan-2-yl)-5-fluoropyrimidine;(E)-3-(5-fluoropyrimidin-2-yl)but-2-ene-2-sulfonamide?
The InChIKey is QWXMOUWREAAAFH-MXDQRGINSA-N. The full InChI is InChI=1S/C12H12ClFN4O2S.C8H10FN3O2S/c1-8(21(19,20)11-15-4-3-5-16-11)12(2,13)10-17-6-9(14)7-18-10;1-5(6(2)15(10,13)14)8-11-3-7(9)4-12-8/h3-8H,1-2H3;3-4H,1-2H3,(H2,10,13,14)/b;6-5+.
What are the key properties of 2-(2-chloro-3-pyrimidin-2-ylsulfonylbutan-2-yl)-5-fluoropyrimidine;(E)-3-(5-fluoropyrimidin-2-yl)but-2-ene-2-sulfonamide?
2-(2-chloro-3-pyrimidin-2-ylsulfonylbutan-2-yl)-5-fluoropyrimidine;(E)-3-(5-fluoropyrimidin-2-yl)but-2-ene-2-sulfonamide has a molecular weight of 562.02 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3-pyrimidin-2-ylsulfonylbutan-2-yl)-5-fluoropyrimidine;(E)-3-(5-fluoropyrimidin-2-yl)but-2-ene-2-sulfonamide is sourced from PubChem (CID 160542087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).