[(5R)-3-[3-fluoro-4-[4-(5-nitrothiophen-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamoyl benzenesulfonate

C25H24FN5O8S2 — CID 90897799

About [(5R)-3-[3-fluoro-4-[4-(5-nitrothiophen-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamoyl benzenesulfonate

[(5R)-3-[3-fluoro-4-[4-(5-nitrothiophen-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamoyl benzenesulfonate (PubChem CID 90897799) has the molecular formula C25H24FN5O8S2 and a molecular weight of 605.63 g/mol. Its IUPAC name is [(5R)-3-[3-fluoro-4-[4-(5-nitrothiophen-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamoyl benzenesulfonate.

Molecular Properties

• Compound Name: [(5R)-3-[3-fluoro-4-[4-(5-nitrothiophen-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamoyl benzenesulfonate
• PubChem CID: 90897799
• Molecular Formula: C25H24FN5O8S2
• Molecular Weight: 605.63 g/mol
• Exact Mass: 605.11
• IUPAC Name: [(5R)-3-[3-fluoro-4-[4-(5-nitrothiophen-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamoyl benzenesulfonate
• SMILES: O=C(NC[C@@H]1CN(c2ccc(N3CCN(c4ccc([N+](=O)[O-])s4)CC3)c(F)c2)C(=O)O1)OS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C25H24FN5O8S2/c26-20-14-17(6-7-21(20)28-10-12-29(13-11-28)22-8-9-23(40-22)31(34)35)30-16-18(38-25(30)33)15-27-24(32)39-41(36,37)19-4-2-1-3-5-19/h1-9,14,18H,10-13,15-16H2,(H,27,32)/t18-/m1/s1
• InChIKey: CPYNVAAPVXFREQ-GOSISDBHSA-N
• XLogP: 3.56
• TPSA: 151.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.63
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(5R)-3-[3-fluoro-4-[4-(5-nitrothiophen-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamoyl benzenesulfonate?

The IUPAC name of [(5R)-3-[3-fluoro-4-[4-(5-nitrothiophen-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamoyl benzenesulfonate (CID 90897799) is [(5R)-3-[3-fluoro-4-[4-(5-nitrothiophen-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamoyl benzenesulfonate.

What is the SMILES notation for [(5R)-3-[3-fluoro-4-[4-(5-nitrothiophen-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamoyl benzenesulfonate?

The canonical SMILES for [(5R)-3-[3-fluoro-4-[4-(5-nitrothiophen-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamoyl benzenesulfonate is O=C(NC[C@@H]1CN(c2ccc(N3CCN(c4ccc([N+](=O)[O-])s4)CC3)c(F)c2)C(=O)O1)OS(=O)(=O)c1ccccc1.

What is the InChIKey of [(5R)-3-[3-fluoro-4-[4-(5-nitrothiophen-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamoyl benzenesulfonate?

The InChIKey is CPYNVAAPVXFREQ-GOSISDBHSA-N. The full InChI is InChI=1S/C25H24FN5O8S2/c26-20-14-17(6-7-21(20)28-10-12-29(13-11-28)22-8-9-23(40-22)31(34)35)30-16-18(38-25(30)33)15-27-24(32)39-41(36,37)19-4-2-1-3-5-19/h1-9,14,18H,10-13,15-16H2,(H,27,32)/t18-/m1/s1.

What are the key properties of [(5R)-3-[3-fluoro-4-[4-(5-nitrothiophen-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamoyl benzenesulfonate?

[(5R)-3-[3-fluoro-4-[4-(5-nitrothiophen-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamoyl benzenesulfonate has a molecular weight of 605.63 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R)-3-[3-fluoro-4-[4-(5-nitrothiophen-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamoyl benzenesulfonate is sourced from PubChem (CID 90897799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).