benzenesulfonic acid;(4S,5S)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5-methyl-2-oxo-1,3-oxazolidine-3-carboxamide;molecular iodine

C31H34F3I2N3O6S — CID 158828403

About benzenesulfonic acid;(4S,5S)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5-methyl-2-oxo-1,3-oxazolidine-3-carboxamide;molecular iodine

benzenesulfonic acid;(4S,5S)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5-methyl-2-oxo-1,3-oxazolidine-3-carboxamide;molecular iodine (PubChem CID 158828403) has the molecular formula C31H34F3I2N3O6S and a molecular weight of 887.50 g/mol. Its IUPAC name is benzenesulfonic acid;(4S,5S)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5-methyl-2-oxo-1,3-oxazolidine-3-carboxamide;molecular iodine.

Molecular Properties

• Compound Name: benzenesulfonic acid;(4S,5S)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5-methyl-2-oxo-1,3-oxazolidine-3-carboxamide;molecular iodine
• PubChem CID: 158828403
• Molecular Formula: C31H34F3I2N3O6S
• Molecular Weight: 887.50 g/mol
• Exact Mass: 887.02
• IUPAC Name: benzenesulfonic acid;(4S,5S)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5-methyl-2-oxo-1,3-oxazolidine-3-carboxamide;molecular iodine
• SMILES: C[C@@H]1OC(=O)N(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@H]1c1ccc(F)c(F)c1.II.O=S(=O)(O)c1ccccc1
• InChI: InChI=1S/C25H28F3N3O3.C6H6O3S.I2/c1-16-23(19-5-8-21(27)22(28)15-19)31(25(33)34-16)24(32)29-11-2-12-30-13-9-18(10-14-30)17-3-6-20(26)7-4-17;7-10(8,9)6-4-2-1-3-5-6;1-2/h3-8,15-16,18,23H,2,9-14H2,1H3,(H,29,32);1-5H,(H,7,8,9);/t16-,23+;;/m0../s1
• InChIKey: IWSVUJWOFGWWSN-ZSZFDUOMSA-N
• XLogP: 7.67
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.50
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;(4S,5S)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5-methyl-2-oxo-1,3-oxazolidine-3-carboxamide;molecular iodine?

The IUPAC name of benzenesulfonic acid;(4S,5S)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5-methyl-2-oxo-1,3-oxazolidine-3-carboxamide;molecular iodine (CID 158828403) is benzenesulfonic acid;(4S,5S)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5-methyl-2-oxo-1,3-oxazolidine-3-carboxamide;molecular iodine.

What is the SMILES notation for benzenesulfonic acid;(4S,5S)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5-methyl-2-oxo-1,3-oxazolidine-3-carboxamide;molecular iodine?

The canonical SMILES for benzenesulfonic acid;(4S,5S)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5-methyl-2-oxo-1,3-oxazolidine-3-carboxamide;molecular iodine is C[C@@H]1OC(=O)N(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@H]1c1ccc(F)c(F)c1.II.O=S(=O)(O)c1ccccc1.

What is the InChIKey of benzenesulfonic acid;(4S,5S)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5-methyl-2-oxo-1,3-oxazolidine-3-carboxamide;molecular iodine?

The InChIKey is IWSVUJWOFGWWSN-ZSZFDUOMSA-N. The full InChI is InChI=1S/C25H28F3N3O3.C6H6O3S.I2/c1-16-23(19-5-8-21(27)22(28)15-19)31(25(33)34-16)24(32)29-11-2-12-30-13-9-18(10-14-30)17-3-6-20(26)7-4-17;7-10(8,9)6-4-2-1-3-5-6;1-2/h3-8,15-16,18,23H,2,9-14H2,1H3,(H,29,32);1-5H,(H,7,8,9);/t16-,23+;;/m0../s1.

What are the key properties of benzenesulfonic acid;(4S,5S)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5-methyl-2-oxo-1,3-oxazolidine-3-carboxamide;molecular iodine?

benzenesulfonic acid;(4S,5S)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5-methyl-2-oxo-1,3-oxazolidine-3-carboxamide;molecular iodine has a molecular weight of 887.50 g/mol, XLogP of 7.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzenesulfonic acid;(4S,5S)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5-methyl-2-oxo-1,3-oxazolidine-3-carboxamide;molecular iodine is sourced from PubChem (CID 158828403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).