2-[(1S,2R)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine;2-[(1R,2R)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine;2-[(1S,2S)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine;2-[(1R,2S)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine

C52H72N8O8S4 — CID 158641856

IUPAC2-[(1S,2R)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine;2-[(1R,2R)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine;2-[(1S,2S)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine;2-[(1R,2S)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine
SMILESC=CC[C@@]1(C)CCC[C@@H]1S(=O)(=O)c1ncccn1.C=CC[C@@]1(C)CCC[C@H]1S(=O)(=O)c1ncccn1.C=CC[C@]1(C)CCC[C@@H]1S(=O)(=O)c1ncccn1.C=CC[C@]1(C)CCC[C@H]1S(=O)(=O)c1ncccn1
InChIInChI=1S/4C13H18N2O2S/c4*1-3-7-13(2)8-4-6-11(13)18(16,17)12-14-9-5-10-15-12/h4*3,5,9-11H,1,4,6-8H2,2H3/t2*11-,13+;2*11-,13-/m1010/s1
InChIKeyIAMGSGCNUQXCHN-KMXUYOICSA-N
MW1065.46 g/mol
LogP9.54
Rot. Bonds16

About 2-[(1S,2R)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine;2-[(1R,2R)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine;2-[(1S,2S)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine;2-[(1R,2S)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine

2-[(1S,2R)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine;2-[(1R,2R)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine;2-[(1S,2S)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine;2-[(1R,2S)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine (PubChem CID 158641856) has the molecular formula C52H72N8O8S4 and a molecular weight of 1065.46 g/mol. Its IUPAC name is 2-[(1S,2R)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine;2-[(1R,2R)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine;2-[(1S,2S)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine;2-[(1R,2S)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine.

Molecular Properties

Compound Name2-[(1S,2R)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine;2-[(1R,2R)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine;2-[(1S,2S)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine;2-[(1R,2S)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine
PubChem CID158641856
Molecular FormulaC52H72N8O8S4
Molecular Weight1065.46 g/mol
Exact Mass1064.44
IUPAC Name2-[(1S,2R)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine;2-[(1R,2R)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine;2-[(1S,2S)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine;2-[(1R,2S)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine
SMILESC=CC[C@@]1(C)CCC[C@@H]1S(=O)(=O)c1ncccn1.C=CC[C@@]1(C)CCC[C@H]1S(=O)(=O)c1ncccn1.C=CC[C@]1(C)CCC[C@@H]1S(=O)(=O)c1ncccn1.C=CC[C@]1(C)CCC[C@H]1S(=O)(=O)c1ncccn1
InChIInChI=1S/4C13H18N2O2S/c4*1-3-7-13(2)8-4-6-11(13)18(16,17)12-14-9-5-10-15-12/h4*3,5,9-11H,1,4,6-8H2,2H3/t2*11-,13+;2*11-,13-/m1010/s1
InChIKeyIAMGSGCNUQXCHN-KMXUYOICSA-N
XLogP9.54
TPSA239.68 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001065.46
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine;2-[(1R,2R)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine;2-[(1S,2S)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine;2-[(1R,2S)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine?
The IUPAC name of 2-[(1S,2R)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine;2-[(1R,2R)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine;2-[(1S,2S)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine;2-[(1R,2S)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine (CID 158641856) is 2-[(1S,2R)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine;2-[(1R,2R)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine;2-[(1S,2S)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine;2-[(1R,2S)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine.
What is the SMILES notation for 2-[(1S,2R)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine;2-[(1R,2R)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine;2-[(1S,2S)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine;2-[(1R,2S)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine?
The canonical SMILES for 2-[(1S,2R)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine;2-[(1R,2R)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine;2-[(1S,2S)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine;2-[(1R,2S)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine is C=CC[C@@]1(C)CCC[C@@H]1S(=O)(=O)c1ncccn1.C=CC[C@@]1(C)CCC[C@H]1S(=O)(=O)c1ncccn1.C=CC[C@]1(C)CCC[C@@H]1S(=O)(=O)c1ncccn1.C=CC[C@]1(C)CCC[C@H]1S(=O)(=O)c1ncccn1.
What is the InChIKey of 2-[(1S,2R)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine;2-[(1R,2R)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine;2-[(1S,2S)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine;2-[(1R,2S)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine?
The InChIKey is IAMGSGCNUQXCHN-KMXUYOICSA-N. The full InChI is InChI=1S/4C13H18N2O2S/c4*1-3-7-13(2)8-4-6-11(13)18(16,17)12-14-9-5-10-15-12/h4*3,5,9-11H,1,4,6-8H2,2H3/t2*11-,13+;2*11-,13-/m1010/s1.
What are the key properties of 2-[(1S,2R)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine;2-[(1R,2R)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine;2-[(1S,2S)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine;2-[(1R,2S)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine?
2-[(1S,2R)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine;2-[(1R,2R)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine;2-[(1S,2S)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine;2-[(1R,2S)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine has a molecular weight of 1065.46 g/mol, XLogP of 9.54, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine;2-[(1R,2R)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine;2-[(1S,2S)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine;2-[(1R,2S)-2-methyl-2-prop-2-enylcyclopentyl]sulfonylpyrimidine is sourced from PubChem (CID 158641856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).