[(1S,3R)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl] 4-methyl-3-nitrobenzenesulfonate

C24H25FN2O7S — CID 87937742

IUPAC[(1S,3R)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl] 4-methyl-3-nitrobenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2CCC[C@@H](OCc3nc(-c4ccc(F)cc4)oc3C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H25FN2O7S/c1-15-6-11-21(13-23(15)27(28)29)35(30,31)34-20-5-3-4-19(12-20)32-14-22-16(2)33-24(26-22)17-7-9-18(25)10-8-17/h6-11,13,19-20H,3-5,12,14H2,1-2H3/t19-,20+/m1/s1
InChIKeySPDDXEKZTUWEGZ-UXHICEINSA-N
MW504.54 g/mol
LogP5.24
Rot. Bonds8

About [(1S,3R)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl] 4-methyl-3-nitrobenzenesulfonate

[(1S,3R)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl] 4-methyl-3-nitrobenzenesulfonate (PubChem CID 87937742) has the molecular formula C24H25FN2O7S and a molecular weight of 504.54 g/mol. Its IUPAC name is [(1S,3R)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl] 4-methyl-3-nitrobenzenesulfonate.

Molecular Properties

Compound Name[(1S,3R)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl] 4-methyl-3-nitrobenzenesulfonate
PubChem CID87937742
Molecular FormulaC24H25FN2O7S
Molecular Weight504.54 g/mol
Exact Mass504.14
IUPAC Name[(1S,3R)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl] 4-methyl-3-nitrobenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2CCC[C@@H](OCc3nc(-c4ccc(F)cc4)oc3C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H25FN2O7S/c1-15-6-11-21(13-23(15)27(28)29)35(30,31)34-20-5-3-4-19(12-20)32-14-22-16(2)33-24(26-22)17-7-9-18(25)10-8-17/h6-11,13,19-20H,3-5,12,14H2,1-2H3/t19-,20+/m1/s1
InChIKeySPDDXEKZTUWEGZ-UXHICEINSA-N
XLogP5.24
TPSA121.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.54
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [(1S,3R)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl] 4-methyl-3-nitrobenzenesulfonate?
The IUPAC name of [(1S,3R)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl] 4-methyl-3-nitrobenzenesulfonate (CID 87937742) is [(1S,3R)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl] 4-methyl-3-nitrobenzenesulfonate.
What is the SMILES notation for [(1S,3R)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl] 4-methyl-3-nitrobenzenesulfonate?
The canonical SMILES for [(1S,3R)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl] 4-methyl-3-nitrobenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H]2CCC[C@@H](OCc3nc(-c4ccc(F)cc4)oc3C)C2)cc1[N+](=O)[O-].
What is the InChIKey of [(1S,3R)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl] 4-methyl-3-nitrobenzenesulfonate?
The InChIKey is SPDDXEKZTUWEGZ-UXHICEINSA-N. The full InChI is InChI=1S/C24H25FN2O7S/c1-15-6-11-21(13-23(15)27(28)29)35(30,31)34-20-5-3-4-19(12-20)32-14-22-16(2)33-24(26-22)17-7-9-18(25)10-8-17/h6-11,13,19-20H,3-5,12,14H2,1-2H3/t19-,20+/m1/s1.
What are the key properties of [(1S,3R)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl] 4-methyl-3-nitrobenzenesulfonate?
[(1S,3R)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl] 4-methyl-3-nitrobenzenesulfonate has a molecular weight of 504.54 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl] 4-methyl-3-nitrobenzenesulfonate is sourced from PubChem (CID 87937742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).