N-[4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide

C25H24FN5O5S2 — CID 11203736

About N-[4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide

N-[4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide (PubChem CID 11203736) has the molecular formula C25H24FN5O5S2 and a molecular weight of 557.63 g/mol. Its IUPAC name is N-[4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
• PubChem CID: 11203736
• Molecular Formula: C25H24FN5O5S2
• Molecular Weight: 557.63 g/mol
• Exact Mass: 557.12
• IUPAC Name: N-[4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
• SMILES: CSc1cccc(Oc2ncc(F)cc2C(=O)NC2CCC(NS(=O)(=O)c3cccc4nonc34)CC2)c1
• InChI: InChI=1S/C25H24FN5O5S2/c1-37-19-5-2-4-18(13-19)35-25-20(12-15(26)14-27-25)24(32)28-16-8-10-17(11-9-16)31-38(33,34)22-7-3-6-21-23(22)30-36-29-21/h2-7,12-14,16-17,31H,8-11H2,1H3,(H,28,32)
• InChIKey: FFXJXOGNPAMFNB-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 136.31 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	557.63
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide?

The IUPAC name of N-[4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide (CID 11203736) is N-[4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide.

What is the SMILES notation for N-[4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide?

The canonical SMILES for N-[4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide is CSc1cccc(Oc2ncc(F)cc2C(=O)NC2CCC(NS(=O)(=O)c3cccc4nonc34)CC2)c1.

What is the InChIKey of N-[4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide?

The InChIKey is FFXJXOGNPAMFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O5S2/c1-37-19-5-2-4-18(13-19)35-25-20(12-15(26)14-27-25)24(32)28-16-8-10-17(11-9-16)31-38(33,34)22-7-3-6-21-23(22)30-36-29-21/h2-7,12-14,16-17,31H,8-11H2,1H3,(H,28,32).

What are the key properties of N-[4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide?

N-[4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide has a molecular weight of 557.63 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide is sourced from PubChem (CID 11203736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).