2-chloro-N-[2-fluoro-3-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide

C26H24ClFN6O3S — CID 146528172

About 2-chloro-N-[2-fluoro-3-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide

2-chloro-N-[2-fluoro-3-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide (PubChem CID 146528172) has the molecular formula C26H24ClFN6O3S and a molecular weight of 555.04 g/mol. Its IUPAC name is 2-chloro-N-[2-fluoro-3-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-fluoro-3-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide
• PubChem CID: 146528172
• Molecular Formula: C26H24ClFN6O3S
• Molecular Weight: 555.04 g/mol
• Exact Mass: 554.13
• IUPAC Name: 2-chloro-N-[2-fluoro-3-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide
• SMILES: O=S(=O)(Nc1cccc(Oc2ncccc2-c2ccnc(N[C@H]3CCCNC3)n2)c1F)c1ccccc1Cl
• InChI: InChI=1S/C26H24ClFN6O3S/c27-19-8-1-2-11-23(19)38(35,36)34-21-9-3-10-22(24(21)28)37-25-18(7-5-14-30-25)20-12-15-31-26(33-20)32-17-6-4-13-29-16-17/h1-3,5,7-12,14-15,17,29,34H,4,6,13,16H2,(H,31,32,33)/t17-/m0/s1
• InChIKey: GAXBMEBYQLKNCY-KRWDZBQOSA-N
• XLogP: 5.09
• TPSA: 118.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.04
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-fluoro-3-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide?

The IUPAC name of 2-chloro-N-[2-fluoro-3-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide (CID 146528172) is 2-chloro-N-[2-fluoro-3-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide.

What is the SMILES notation for 2-chloro-N-[2-fluoro-3-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide?

The canonical SMILES for 2-chloro-N-[2-fluoro-3-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide is O=S(=O)(Nc1cccc(Oc2ncccc2-c2ccnc(N[C@H]3CCCNC3)n2)c1F)c1ccccc1Cl.

What is the InChIKey of 2-chloro-N-[2-fluoro-3-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide?

The InChIKey is GAXBMEBYQLKNCY-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H24ClFN6O3S/c27-19-8-1-2-11-23(19)38(35,36)34-21-9-3-10-22(24(21)28)37-25-18(7-5-14-30-25)20-12-15-31-26(33-20)32-17-6-4-13-29-16-17/h1-3,5,7-12,14-15,17,29,34H,4,6,13,16H2,(H,31,32,33)/t17-/m0/s1.

What are the key properties of 2-chloro-N-[2-fluoro-3-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide?

2-chloro-N-[2-fluoro-3-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide has a molecular weight of 555.04 g/mol, XLogP of 5.09, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-fluoro-3-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide is sourced from PubChem (CID 146528172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).