N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)-2-[(2S)-2-(trifluoromethyl)-1,4-oxazepan-4-yl]pyridine-3-carboxamide

C18H17F6N5O4S — CID 146525730

About N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)-2-[(2S)-2-(trifluoromethyl)-1,4-oxazepan-4-yl]pyridine-3-carboxamide

N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)-2-[(2S)-2-(trifluoromethyl)-1,4-oxazepan-4-yl]pyridine-3-carboxamide (PubChem CID 146525730) has the molecular formula C18H17F6N5O4S and a molecular weight of 513.42 g/mol. Its IUPAC name is N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)-2-[(2S)-2-(trifluoromethyl)-1,4-oxazepan-4-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)-2-[(2S)-2-(trifluoromethyl)-1,4-oxazepan-4-yl]pyridine-3-carboxamide
• PubChem CID: 146525730
• Molecular Formula: C18H17F6N5O4S
• Molecular Weight: 513.42 g/mol
• Exact Mass: 513.09
• IUPAC Name: N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)-2-[(2S)-2-(trifluoromethyl)-1,4-oxazepan-4-yl]pyridine-3-carboxamide
• SMILES: NS(=O)(=O)c1cc(NC(=O)c2cc(C(F)(F)F)cnc2N2CCCO[C@H](C(F)(F)F)C2)ccn1
• InChI: InChI=1S/C18H17F6N5O4S/c19-17(20,21)10-6-12(16(30)28-11-2-3-26-14(7-11)34(25,31)32)15(27-8-10)29-4-1-5-33-13(9-29)18(22,23)24/h2-3,6-8,13H,1,4-5,9H2,(H2,25,31,32)(H,26,28,30)/t13-/m0/s1
• InChIKey: INZOHSKTEWPOFX-ZDUSSCGKSA-N
• XLogP: 2.55
• TPSA: 127.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.42
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)-2-[(2S)-2-(trifluoromethyl)-1,4-oxazepan-4-yl]pyridine-3-carboxamide?

The IUPAC name of N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)-2-[(2S)-2-(trifluoromethyl)-1,4-oxazepan-4-yl]pyridine-3-carboxamide (CID 146525730) is N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)-2-[(2S)-2-(trifluoromethyl)-1,4-oxazepan-4-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)-2-[(2S)-2-(trifluoromethyl)-1,4-oxazepan-4-yl]pyridine-3-carboxamide?

The canonical SMILES for N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)-2-[(2S)-2-(trifluoromethyl)-1,4-oxazepan-4-yl]pyridine-3-carboxamide is NS(=O)(=O)c1cc(NC(=O)c2cc(C(F)(F)F)cnc2N2CCCO[C@H](C(F)(F)F)C2)ccn1.

What is the InChIKey of N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)-2-[(2S)-2-(trifluoromethyl)-1,4-oxazepan-4-yl]pyridine-3-carboxamide?

The InChIKey is INZOHSKTEWPOFX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H17F6N5O4S/c19-17(20,21)10-6-12(16(30)28-11-2-3-26-14(7-11)34(25,31)32)15(27-8-10)29-4-1-5-33-13(9-29)18(22,23)24/h2-3,6-8,13H,1,4-5,9H2,(H2,25,31,32)(H,26,28,30)/t13-/m0/s1.

What are the key properties of N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)-2-[(2S)-2-(trifluoromethyl)-1,4-oxazepan-4-yl]pyridine-3-carboxamide?

N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)-2-[(2S)-2-(trifluoromethyl)-1,4-oxazepan-4-yl]pyridine-3-carboxamide has a molecular weight of 513.42 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-sulfamoyl-4-pyridinyl)-5-(trifluoromethyl)-2-[(2S)-2-(trifluoromethyl)-1,4-oxazepan-4-yl]pyridine-3-carboxamide is sourced from PubChem (CID 146525730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).