[(2S)-3-(2-nitroimidazol-1-yl)-2-[(2S)-oxan-2-yl]oxypropyl] 4-methylbenzenesulfonate

C18H23N3O7S — CID 93115286

IUPAC[(2S)-3-(2-nitroimidazol-1-yl)-2-[(2S)-oxan-2-yl]oxypropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](Cn2ccnc2[N+](=O)[O-])O[C@H]2CCCCO2)cc1
InChIInChI=1S/C18H23N3O7S/c1-14-5-7-16(8-6-14)29(24,25)27-13-15(28-17-4-2-3-11-26-17)12-20-10-9-19-18(20)21(22)23/h5-10,15,17H,2-4,11-13H2,1H3/t15-,17-/m0/s1
InChIKeyADKHTOXGXAAZSE-RDJZCZTQSA-N
MW425.46 g/mol
LogP2.42
Rot. Bonds9

About [(2S)-3-(2-nitroimidazol-1-yl)-2-[(2S)-oxan-2-yl]oxypropyl] 4-methylbenzenesulfonate

[(2S)-3-(2-nitroimidazol-1-yl)-2-[(2S)-oxan-2-yl]oxypropyl] 4-methylbenzenesulfonate (PubChem CID 93115286) has the molecular formula C18H23N3O7S and a molecular weight of 425.46 g/mol. Its IUPAC name is [(2S)-3-(2-nitroimidazol-1-yl)-2-[(2S)-oxan-2-yl]oxypropyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-3-(2-nitroimidazol-1-yl)-2-[(2S)-oxan-2-yl]oxypropyl] 4-methylbenzenesulfonate
PubChem CID93115286
Molecular FormulaC18H23N3O7S
Molecular Weight425.46 g/mol
Exact Mass425.13
IUPAC Name[(2S)-3-(2-nitroimidazol-1-yl)-2-[(2S)-oxan-2-yl]oxypropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](Cn2ccnc2[N+](=O)[O-])O[C@H]2CCCCO2)cc1
InChIInChI=1S/C18H23N3O7S/c1-14-5-7-16(8-6-14)29(24,25)27-13-15(28-17-4-2-3-11-26-17)12-20-10-9-19-18(20)21(22)23/h5-10,15,17H,2-4,11-13H2,1H3/t15-,17-/m0/s1
InChIKeyADKHTOXGXAAZSE-RDJZCZTQSA-N
XLogP2.42
TPSA122.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(2-nitroimidazol-1-yl)-2-[(2S)-oxan-2-yl]oxypropyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-3-(2-nitroimidazol-1-yl)-2-[(2S)-oxan-2-yl]oxypropyl] 4-methylbenzenesulfonate (CID 93115286) is [(2S)-3-(2-nitroimidazol-1-yl)-2-[(2S)-oxan-2-yl]oxypropyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-3-(2-nitroimidazol-1-yl)-2-[(2S)-oxan-2-yl]oxypropyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-3-(2-nitroimidazol-1-yl)-2-[(2S)-oxan-2-yl]oxypropyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H](Cn2ccnc2[N+](=O)[O-])O[C@H]2CCCCO2)cc1.
What is the InChIKey of [(2S)-3-(2-nitroimidazol-1-yl)-2-[(2S)-oxan-2-yl]oxypropyl] 4-methylbenzenesulfonate?
The InChIKey is ADKHTOXGXAAZSE-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H23N3O7S/c1-14-5-7-16(8-6-14)29(24,25)27-13-15(28-17-4-2-3-11-26-17)12-20-10-9-19-18(20)21(22)23/h5-10,15,17H,2-4,11-13H2,1H3/t15-,17-/m0/s1.
What are the key properties of [(2S)-3-(2-nitroimidazol-1-yl)-2-[(2S)-oxan-2-yl]oxypropyl] 4-methylbenzenesulfonate?
[(2S)-3-(2-nitroimidazol-1-yl)-2-[(2S)-oxan-2-yl]oxypropyl] 4-methylbenzenesulfonate has a molecular weight of 425.46 g/mol, XLogP of 2.42, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(2-nitroimidazol-1-yl)-2-[(2S)-oxan-2-yl]oxypropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 93115286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).