N-[(1R,2S,3R)-2-hydroxy-3-imidazol-1-ylcyclohexyl]-N,1-dimethylimidazole-4-sulfonamide

C14H21N5O3S — CID 110127818

IUPACN-[(1R,2S,3R)-2-hydroxy-3-imidazol-1-ylcyclohexyl]-N,1-dimethylimidazole-4-sulfonamide
SMILESCN([C@@H]1CCCC(n2ccnc2)[C@@H]1O)S(=O)(=O)c1cn(C)cn1
InChIInChI=1S/C14H21N5O3S/c1-17-8-13(16-10-17)23(21,22)18(2)11-4-3-5-12(14(11)20)19-7-6-15-9-19/h6-12,14,20H,3-5H2,1-2H3/t11-,12?,14-/m1/s1
InChIKeyMGRBLAVZQHODTK-YXHCSQSYSA-N
MW339.42 g/mol
LogP0.39
Rot. Bonds4

About N-[(1R,2S,3R)-2-hydroxy-3-imidazol-1-ylcyclohexyl]-N,1-dimethylimidazole-4-sulfonamide

N-[(1R,2S,3R)-2-hydroxy-3-imidazol-1-ylcyclohexyl]-N,1-dimethylimidazole-4-sulfonamide (PubChem CID 110127818) has the molecular formula C14H21N5O3S and a molecular weight of 339.42 g/mol. Its IUPAC name is N-[(1R,2S,3R)-2-hydroxy-3-imidazol-1-ylcyclohexyl]-N,1-dimethylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(1R,2S,3R)-2-hydroxy-3-imidazol-1-ylcyclohexyl]-N,1-dimethylimidazole-4-sulfonamide
PubChem CID110127818
Molecular FormulaC14H21N5O3S
Molecular Weight339.42 g/mol
Exact Mass339.14
IUPAC NameN-[(1R,2S,3R)-2-hydroxy-3-imidazol-1-ylcyclohexyl]-N,1-dimethylimidazole-4-sulfonamide
SMILESCN([C@@H]1CCCC(n2ccnc2)[C@@H]1O)S(=O)(=O)c1cn(C)cn1
InChIInChI=1S/C14H21N5O3S/c1-17-8-13(16-10-17)23(21,22)18(2)11-4-3-5-12(14(11)20)19-7-6-15-9-19/h6-12,14,20H,3-5H2,1-2H3/t11-,12?,14-/m1/s1
InChIKeyMGRBLAVZQHODTK-YXHCSQSYSA-N
XLogP0.39
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R)-2-hydroxy-3-imidazol-1-ylcyclohexyl]-N,1-dimethylimidazole-4-sulfonamide?
The IUPAC name of N-[(1R,2S,3R)-2-hydroxy-3-imidazol-1-ylcyclohexyl]-N,1-dimethylimidazole-4-sulfonamide (CID 110127818) is N-[(1R,2S,3R)-2-hydroxy-3-imidazol-1-ylcyclohexyl]-N,1-dimethylimidazole-4-sulfonamide.
What is the SMILES notation for N-[(1R,2S,3R)-2-hydroxy-3-imidazol-1-ylcyclohexyl]-N,1-dimethylimidazole-4-sulfonamide?
The canonical SMILES for N-[(1R,2S,3R)-2-hydroxy-3-imidazol-1-ylcyclohexyl]-N,1-dimethylimidazole-4-sulfonamide is CN([C@@H]1CCCC(n2ccnc2)[C@@H]1O)S(=O)(=O)c1cn(C)cn1.
What is the InChIKey of N-[(1R,2S,3R)-2-hydroxy-3-imidazol-1-ylcyclohexyl]-N,1-dimethylimidazole-4-sulfonamide?
The InChIKey is MGRBLAVZQHODTK-YXHCSQSYSA-N. The full InChI is InChI=1S/C14H21N5O3S/c1-17-8-13(16-10-17)23(21,22)18(2)11-4-3-5-12(14(11)20)19-7-6-15-9-19/h6-12,14,20H,3-5H2,1-2H3/t11-,12?,14-/m1/s1.
What are the key properties of N-[(1R,2S,3R)-2-hydroxy-3-imidazol-1-ylcyclohexyl]-N,1-dimethylimidazole-4-sulfonamide?
N-[(1R,2S,3R)-2-hydroxy-3-imidazol-1-ylcyclohexyl]-N,1-dimethylimidazole-4-sulfonamide has a molecular weight of 339.42 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3R)-2-hydroxy-3-imidazol-1-ylcyclohexyl]-N,1-dimethylimidazole-4-sulfonamide is sourced from PubChem (CID 110127818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).