4-[4-[3-fluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]piperazin-1-yl]benzoic acid

C29H32FN3O4S — CID 118222928

About 4-[4-[3-fluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]piperazin-1-yl]benzoic acid

4-[4-[3-fluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]piperazin-1-yl]benzoic acid (PubChem CID 118222928) has the molecular formula C29H32FN3O4S and a molecular weight of 537.66 g/mol. Its IUPAC name is 4-[4-[3-fluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]piperazin-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-[3-fluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]piperazin-1-yl]benzoic acid
• PubChem CID: 118222928
• Molecular Formula: C29H32FN3O4S
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.21
• IUPAC Name: 4-[4-[3-fluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]piperazin-1-yl]benzoic acid
• SMILES: C[C@@H]1NC[C@H](c2ccccc2)S(=O)(=O)C1Cc1ccc(N2CCN(c3ccc(C(=O)O)cc3)CC2)cc1F
• InChI: InChI=1S/C29H32FN3O4S/c1-20-27(38(36,37)28(19-31-20)21-5-3-2-4-6-21)17-23-9-12-25(18-26(23)30)33-15-13-32(14-16-33)24-10-7-22(8-11-24)29(34)35/h2-12,18,20,27-28,31H,13-17,19H2,1H3,(H,34,35)/t20-,27?,28+/m0/s1
• InChIKey: XXFPKCVHQUQBOG-KGPOJSBJSA-N
• XLogP: 3.91
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-fluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]piperazin-1-yl]benzoic acid?

The IUPAC name of 4-[4-[3-fluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]piperazin-1-yl]benzoic acid (CID 118222928) is 4-[4-[3-fluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]piperazin-1-yl]benzoic acid.

What is the SMILES notation for 4-[4-[3-fluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]piperazin-1-yl]benzoic acid?

The canonical SMILES for 4-[4-[3-fluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]piperazin-1-yl]benzoic acid is C[C@@H]1NC[C@H](c2ccccc2)S(=O)(=O)C1Cc1ccc(N2CCN(c3ccc(C(=O)O)cc3)CC2)cc1F.

What is the InChIKey of 4-[4-[3-fluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]piperazin-1-yl]benzoic acid?

The InChIKey is XXFPKCVHQUQBOG-KGPOJSBJSA-N. The full InChI is InChI=1S/C29H32FN3O4S/c1-20-27(38(36,37)28(19-31-20)21-5-3-2-4-6-21)17-23-9-12-25(18-26(23)30)33-15-13-32(14-16-33)24-10-7-22(8-11-24)29(34)35/h2-12,18,20,27-28,31H,13-17,19H2,1H3,(H,34,35)/t20-,27?,28+/m0/s1.

What are the key properties of 4-[4-[3-fluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]piperazin-1-yl]benzoic acid?

4-[4-[3-fluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]piperazin-1-yl]benzoic acid has a molecular weight of 537.66 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-fluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 118222928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).