tert-butyl (3S)-3-[[4-[2-[3-[(2-chlorophenyl)sulfamoyl]-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C31H32ClFN6O5S — CID 156701958

About tert-butyl (3S)-3-[[4-[2-[3-[(2-chlorophenyl)sulfamoyl]-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[4-[2-[3-[(2-chlorophenyl)sulfamoyl]-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 156701958) has the molecular formula C31H32ClFN6O5S and a molecular weight of 655.15 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[2-[3-[(2-chlorophenyl)sulfamoyl]-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[4-[2-[3-[(2-chlorophenyl)sulfamoyl]-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 156701958
• Molecular Formula: C31H32ClFN6O5S
• Molecular Weight: 655.15 g/mol
• Exact Mass: 654.18
• IUPAC Name: tert-butyl (3S)-3-[[4-[2-[3-[(2-chlorophenyl)sulfamoyl]-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H](Nc2nccc(-c3cccnc3Oc3cccc(S(=O)(=O)Nc4ccccc4Cl)c3F)n2)C1
• InChI: InChI=1S/C31H32ClFN6O5S/c1-31(2,3)44-30(40)39-18-8-9-20(19-39)36-29-35-17-15-23(37-29)21-10-7-16-34-28(21)43-25-13-6-14-26(27(25)33)45(41,42)38-24-12-5-4-11-22(24)32/h4-7,10-17,20,38H,8-9,18-19H2,1-3H3,(H,35,36,37)/t20-/m0/s1
• InChIKey: PNGRWVSMJUPVLN-FQEVSTJZSA-N
• XLogP: 6.74
• TPSA: 135.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.15
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[2-[3-[(2-chlorophenyl)sulfamoyl]-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[4-[2-[3-[(2-chlorophenyl)sulfamoyl]-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 156701958) is tert-butyl (3S)-3-[[4-[2-[3-[(2-chlorophenyl)sulfamoyl]-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[4-[2-[3-[(2-chlorophenyl)sulfamoyl]-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[4-[2-[3-[(2-chlorophenyl)sulfamoyl]-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](Nc2nccc(-c3cccnc3Oc3cccc(S(=O)(=O)Nc4ccccc4Cl)c3F)n2)C1.

What is the InChIKey of tert-butyl (3S)-3-[[4-[2-[3-[(2-chlorophenyl)sulfamoyl]-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is PNGRWVSMJUPVLN-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H32ClFN6O5S/c1-31(2,3)44-30(40)39-18-8-9-20(19-39)36-29-35-17-15-23(37-29)21-10-7-16-34-28(21)43-25-13-6-14-26(27(25)33)45(41,42)38-24-12-5-4-11-22(24)32/h4-7,10-17,20,38H,8-9,18-19H2,1-3H3,(H,35,36,37)/t20-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[4-[2-[3-[(2-chlorophenyl)sulfamoyl]-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

tert-butyl (3S)-3-[[4-[2-[3-[(2-chlorophenyl)sulfamoyl]-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 655.15 g/mol, XLogP of 6.74, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[4-[2-[3-[(2-chlorophenyl)sulfamoyl]-2-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 156701958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).