N-cyclopropyl-N-[[4-[4-[(6-fluoro-3-pyridinyl)methyl]piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide

C27H32FN5O5S — CID 46175992

About N-cyclopropyl-N-[[4-[4-[(6-fluoro-3-pyridinyl)methyl]piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide

N-cyclopropyl-N-[[4-[4-[(6-fluoro-3-pyridinyl)methyl]piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide (PubChem CID 46175992) has the molecular formula C27H32FN5O5S and a molecular weight of 557.65 g/mol. Its IUPAC name is N-cyclopropyl-N-[[4-[4-[(6-fluoro-3-pyridinyl)methyl]piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-cyclopropyl-N-[[4-[4-[(6-fluoro-3-pyridinyl)methyl]piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide
• PubChem CID: 46175992
• Molecular Formula: C27H32FN5O5S
• Molecular Weight: 557.65 g/mol
• Exact Mass: 557.21
• IUPAC Name: N-cyclopropyl-N-[[4-[4-[(6-fluoro-3-pyridinyl)methyl]piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide
• SMILES: COc1cc(C)c(S(=O)(=O)N(Cc2nc(C(=O)N3CCN(Cc4ccc(F)nc4)CC3)co2)C2CC2)c(C)c1
• InChI: InChI=1S/C27H32FN5O5S/c1-18-12-22(37-3)13-19(2)26(18)39(35,36)33(21-5-6-21)16-25-30-23(17-38-25)27(34)32-10-8-31(9-11-32)15-20-4-7-24(28)29-14-20/h4,7,12-14,17,21H,5-6,8-11,15-16H2,1-3H3
• InChIKey: KLLGRBLTYFFVEN-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 109.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.65
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[[4-[4-[(6-fluoro-3-pyridinyl)methyl]piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide?

The IUPAC name of N-cyclopropyl-N-[[4-[4-[(6-fluoro-3-pyridinyl)methyl]piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide (CID 46175992) is N-cyclopropyl-N-[[4-[4-[(6-fluoro-3-pyridinyl)methyl]piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide.

What is the SMILES notation for N-cyclopropyl-N-[[4-[4-[(6-fluoro-3-pyridinyl)methyl]piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide?

The canonical SMILES for N-cyclopropyl-N-[[4-[4-[(6-fluoro-3-pyridinyl)methyl]piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide is COc1cc(C)c(S(=O)(=O)N(Cc2nc(C(=O)N3CCN(Cc4ccc(F)nc4)CC3)co2)C2CC2)c(C)c1.

What is the InChIKey of N-cyclopropyl-N-[[4-[4-[(6-fluoro-3-pyridinyl)methyl]piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide?

The InChIKey is KLLGRBLTYFFVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O5S/c1-18-12-22(37-3)13-19(2)26(18)39(35,36)33(21-5-6-21)16-25-30-23(17-38-25)27(34)32-10-8-31(9-11-32)15-20-4-7-24(28)29-14-20/h4,7,12-14,17,21H,5-6,8-11,15-16H2,1-3H3.

What are the key properties of N-cyclopropyl-N-[[4-[4-[(6-fluoro-3-pyridinyl)methyl]piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide?

N-cyclopropyl-N-[[4-[4-[(6-fluoro-3-pyridinyl)methyl]piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide has a molecular weight of 557.65 g/mol, XLogP of 3.15, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-N-[[4-[4-[(6-fluoro-3-pyridinyl)methyl]piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide is sourced from PubChem (CID 46175992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).