N-[(1R,2R,3R)-2-hydroxy-3-methoxycycloheptyl]-N,1-dimethylimidazole-4-sulfonamide

C13H23N3O4S — CID 110126047

IUPACN-[(1R,2R,3R)-2-hydroxy-3-methoxycycloheptyl]-N,1-dimethylimidazole-4-sulfonamide
SMILESCO[C@@H]1CCCC[C@@H](N(C)S(=O)(=O)c2cn(C)cn2)[C@H]1O
InChIInChI=1S/C13H23N3O4S/c1-15-8-12(14-9-15)21(18,19)16(2)10-6-4-5-7-11(20-3)13(10)17/h8-11,13,17H,4-7H2,1-3H3/t10-,11-,13-/m1/s1
InChIKeyNPKIFXDAUHLBFN-NQBHXWOUSA-N
MW317.41 g/mol
LogP0.36
Rot. Bonds4

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

N-[(1R,2R,3R)-2-hydroxy-3-methoxycycloheptyl]-N,1-dimethylimidazole-4-sulfonamide (PubChem CID 110126047) has the molecular formula C13H23N3O4S and a molecular weight of 317.41 g/mol. Its IUPAC name is N-[(1R,2R,3R)-2-hydroxy-3-methoxycycloheptyl]-N,1-dimethylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(1R,2R,3R)-2-hydroxy-3-methoxycycloheptyl]-N,1-dimethylimidazole-4-sulfonamide
PubChem CID110126047
Molecular FormulaC13H23N3O4S
Molecular Weight317.41 g/mol
Exact Mass317.14
IUPAC NameN-[(1R,2R,3R)-2-hydroxy-3-methoxycycloheptyl]-N,1-dimethylimidazole-4-sulfonamide
SMILESCO[C@@H]1CCCC[C@@H](N(C)S(=O)(=O)c2cn(C)cn2)[C@H]1O
InChIInChI=1S/C13H23N3O4S/c1-15-8-12(14-9-15)21(18,19)16(2)10-6-4-5-7-11(20-3)13(10)17/h8-11,13,17H,4-7H2,1-3H3/t10-,11-,13-/m1/s1
InChIKeyNPKIFXDAUHLBFN-NQBHXWOUSA-N
XLogP0.36
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3R)-2-hydroxy-3-methoxycycloheptyl]-N,1-dimethylimidazole-4-sulfonamide?
The IUPAC name of N-[(1R,2R,3R)-2-hydroxy-3-methoxycycloheptyl]-N,1-dimethylimidazole-4-sulfonamide (CID 110126047) is N-[(1R,2R,3R)-2-hydroxy-3-methoxycycloheptyl]-N,1-dimethylimidazole-4-sulfonamide.
What is the SMILES notation for N-[(1R,2R,3R)-2-hydroxy-3-methoxycycloheptyl]-N,1-dimethylimidazole-4-sulfonamide?
The canonical SMILES for N-[(1R,2R,3R)-2-hydroxy-3-methoxycycloheptyl]-N,1-dimethylimidazole-4-sulfonamide is CO[C@@H]1CCCC[C@@H](N(C)S(=O)(=O)c2cn(C)cn2)[C@H]1O.
What is the InChIKey of N-[(1R,2R,3R)-2-hydroxy-3-methoxycycloheptyl]-N,1-dimethylimidazole-4-sulfonamide?
The InChIKey is NPKIFXDAUHLBFN-NQBHXWOUSA-N. The full InChI is InChI=1S/C13H23N3O4S/c1-15-8-12(14-9-15)21(18,19)16(2)10-6-4-5-7-11(20-3)13(10)17/h8-11,13,17H,4-7H2,1-3H3/t10-,11-,13-/m1/s1.
What are the key properties of N-[(1R,2R,3R)-2-hydroxy-3-methoxycycloheptyl]-N,1-dimethylimidazole-4-sulfonamide?
N-[(1R,2R,3R)-2-hydroxy-3-methoxycycloheptyl]-N,1-dimethylimidazole-4-sulfonamide has a molecular weight of 317.41 g/mol, XLogP of 0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3R)-2-hydroxy-3-methoxycycloheptyl]-N,1-dimethylimidazole-4-sulfonamide is sourced from PubChem (CID 110126047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).