N-[2-[2-fluoro-4-(piperazin-1-ylmethyl)phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide

C26H31FN6O4S — CID 130332501

About N-[2-[2-fluoro-4-(piperazin-1-ylmethyl)phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide

N-[2-[2-fluoro-4-(piperazin-1-ylmethyl)phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide (PubChem CID 130332501) has the molecular formula C26H31FN6O4S and a molecular weight of 542.64 g/mol. Its IUPAC name is N-[2-[2-fluoro-4-(piperazin-1-ylmethyl)phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide.

Molecular Properties

• Compound Name: N-[2-[2-fluoro-4-(piperazin-1-ylmethyl)phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide
• PubChem CID: 130332501
• Molecular Formula: C26H31FN6O4S
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.21
• IUPAC Name: N-[2-[2-fluoro-4-(piperazin-1-ylmethyl)phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide
• SMILES: COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCNCC3)cc2F)c1
• InChI: InChI=1S/C26H31FN6O4S/c1-36-26-25(16-21(17-30-26)33-10-12-37-13-11-33)38(34,35)31-20-4-5-29-24(15-20)22-3-2-19(14-23(22)27)18-32-8-6-28-7-9-32/h2-5,14-17,28H,6-13,18H2,1H3,(H,29,31)
• InChIKey: XBSIIDIDKAVUEV-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-fluoro-4-(piperazin-1-ylmethyl)phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide?

The IUPAC name of N-[2-[2-fluoro-4-(piperazin-1-ylmethyl)phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide (CID 130332501) is N-[2-[2-fluoro-4-(piperazin-1-ylmethyl)phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide.

What is the SMILES notation for N-[2-[2-fluoro-4-(piperazin-1-ylmethyl)phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide?

The canonical SMILES for N-[2-[2-fluoro-4-(piperazin-1-ylmethyl)phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide is COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCNCC3)cc2F)c1.

What is the InChIKey of N-[2-[2-fluoro-4-(piperazin-1-ylmethyl)phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide?

The InChIKey is XBSIIDIDKAVUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O4S/c1-36-26-25(16-21(17-30-26)33-10-12-37-13-11-33)38(34,35)31-20-4-5-29-24(15-20)22-3-2-19(14-23(22)27)18-32-8-6-28-7-9-32/h2-5,14-17,28H,6-13,18H2,1H3,(H,29,31).

What are the key properties of N-[2-[2-fluoro-4-(piperazin-1-ylmethyl)phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide?

N-[2-[2-fluoro-4-(piperazin-1-ylmethyl)phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide has a molecular weight of 542.64 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-fluoro-4-(piperazin-1-ylmethyl)phenyl]-4-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide is sourced from PubChem (CID 130332501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).