(2R)-3-[1-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfonylpropane-1,2-diol

C17H28N2O4S — CID 100611356

IUPAC(2R)-3-[1-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfonylpropane-1,2-diol
SMILESCc1nc(S(=O)(=O)C[C@H](O)CO)n([C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)c1C
InChIInChI=1S/C17H28N2O4S/c1-10-11(2)19(12(3)16-7-13-4-5-14(16)6-13)17(18-10)24(22,23)9-15(21)8-20/h12-16,20-21H,4-9H2,1-3H3/t12-,13+,14+,15-,16+/m1/s1
InChIKeyNHVHDXGWMHFQLA-CWVYHPPDSA-N
MW356.49 g/mol
LogP1.62
Rot. Bonds6

About (2R)-3-[1-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfonylpropane-1,2-diol

(2R)-3-[1-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfonylpropane-1,2-diol (PubChem CID 100611356) has the molecular formula C17H28N2O4S and a molecular weight of 356.49 g/mol. Its IUPAC name is (2R)-3-[1-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfonylpropane-1,2-diol.

Molecular Properties

Compound Name(2R)-3-[1-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfonylpropane-1,2-diol
PubChem CID100611356
Molecular FormulaC17H28N2O4S
Molecular Weight356.49 g/mol
Exact Mass356.18
IUPAC Name(2R)-3-[1-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfonylpropane-1,2-diol
SMILESCc1nc(S(=O)(=O)C[C@H](O)CO)n([C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)c1C
InChIInChI=1S/C17H28N2O4S/c1-10-11(2)19(12(3)16-7-13-4-5-14(16)6-13)17(18-10)24(22,23)9-15(21)8-20/h12-16,20-21H,4-9H2,1-3H3/t12-,13+,14+,15-,16+/m1/s1
InChIKeyNHVHDXGWMHFQLA-CWVYHPPDSA-N
XLogP1.62
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-3-[1-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfonylpropane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[1-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfonylpropane-1,2-diol?
The IUPAC name of (2R)-3-[1-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfonylpropane-1,2-diol (CID 100611356) is (2R)-3-[1-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfonylpropane-1,2-diol.
What is the SMILES notation for (2R)-3-[1-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfonylpropane-1,2-diol?
The canonical SMILES for (2R)-3-[1-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfonylpropane-1,2-diol is Cc1nc(S(=O)(=O)C[C@H](O)CO)n([C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)c1C.
What is the InChIKey of (2R)-3-[1-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfonylpropane-1,2-diol?
The InChIKey is NHVHDXGWMHFQLA-CWVYHPPDSA-N. The full InChI is InChI=1S/C17H28N2O4S/c1-10-11(2)19(12(3)16-7-13-4-5-14(16)6-13)17(18-10)24(22,23)9-15(21)8-20/h12-16,20-21H,4-9H2,1-3H3/t12-,13+,14+,15-,16+/m1/s1.
What are the key properties of (2R)-3-[1-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfonylpropane-1,2-diol?
(2R)-3-[1-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfonylpropane-1,2-diol has a molecular weight of 356.49 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[1-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4,5-dimethylimidazol-2-yl]sulfonylpropane-1,2-diol is sourced from PubChem (CID 100611356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).