[4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl 4-nitrobenzenesulfonate

C21H24N4O7S — CID 172582771

IUPAC[4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl 4-nitrobenzenesulfonate
SMILESO=C(C1CCC(COS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)N1OCC[C@H]1c1cnccn1
InChIInChI=1S/C21H24N4O7S/c26-21(24-20(9-12-31-24)19-13-22-10-11-23-19)16-3-1-15(2-4-16)14-32-33(29,30)18-7-5-17(6-8-18)25(27)28/h5-8,10-11,13,15-16,20H,1-4,9,12,14H2/t15?,16?,20-/m0/s1
InChIKeyLCOFDWAWSCABNX-PMTKGXAQSA-N
MW476.51 g/mol
LogP2.80
Rot. Bonds7

About [4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl 4-nitrobenzenesulfonate

[4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl 4-nitrobenzenesulfonate (PubChem CID 172582771) has the molecular formula C21H24N4O7S and a molecular weight of 476.51 g/mol. Its IUPAC name is [4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name[4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl 4-nitrobenzenesulfonate
PubChem CID172582771
Molecular FormulaC21H24N4O7S
Molecular Weight476.51 g/mol
Exact Mass476.14
IUPAC Name[4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl 4-nitrobenzenesulfonate
SMILESO=C(C1CCC(COS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)N1OCC[C@H]1c1cnccn1
InChIInChI=1S/C21H24N4O7S/c26-21(24-20(9-12-31-24)19-13-22-10-11-23-19)16-3-1-15(2-4-16)14-32-33(29,30)18-7-5-17(6-8-18)25(27)28/h5-8,10-11,13,15-16,20H,1-4,9,12,14H2/t15?,16?,20-/m0/s1
InChIKeyLCOFDWAWSCABNX-PMTKGXAQSA-N
XLogP2.80
TPSA141.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 52.80
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 [4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl 4-nitrobenzenesulfonate?
The IUPAC name of [4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl 4-nitrobenzenesulfonate (CID 172582771) is [4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl 4-nitrobenzenesulfonate.
What is the SMILES notation for [4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl 4-nitrobenzenesulfonate?
The canonical SMILES for [4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl 4-nitrobenzenesulfonate is O=C(C1CCC(COS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)N1OCC[C@H]1c1cnccn1.
What is the InChIKey of [4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl 4-nitrobenzenesulfonate?
The InChIKey is LCOFDWAWSCABNX-PMTKGXAQSA-N. The full InChI is InChI=1S/C21H24N4O7S/c26-21(24-20(9-12-31-24)19-13-22-10-11-23-19)16-3-1-15(2-4-16)14-32-33(29,30)18-7-5-17(6-8-18)25(27)28/h5-8,10-11,13,15-16,20H,1-4,9,12,14H2/t15?,16?,20-/m0/s1.
What are the key properties of [4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl 4-nitrobenzenesulfonate?
[4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl 4-nitrobenzenesulfonate has a molecular weight of 476.51 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-3-pyrazin-2-yl-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl 4-nitrobenzenesulfonate is sourced from PubChem (CID 172582771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).