3-[6-(benzylsulfonylamino)-4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide

C34H43N5O4S — CID 23555318

About 3-[6-(benzylsulfonylamino)-4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide

3-[6-(benzylsulfonylamino)-4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide (PubChem CID 23555318) has the molecular formula C34H43N5O4S and a molecular weight of 617.82 g/mol. Its IUPAC name is 3-[6-(benzylsulfonylamino)-4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide.

Molecular Properties

• Compound Name: 3-[6-(benzylsulfonylamino)-4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide
• PubChem CID: 23555318
• Molecular Formula: C34H43N5O4S
• Molecular Weight: 617.82 g/mol
• Exact Mass: 617.30
• IUPAC Name: 3-[6-(benzylsulfonylamino)-4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide
• SMILES: [H]/N=C(\N)c1cccc(C2Oc3ccc(NS(=O)(=O)Cc4ccccc4)cc3N(CCCCCN3[C@H](C)CCC[C@@H]3C)C2=O)c1
• InChI: InChI=1S/C34H43N5O4S/c1-24-11-9-12-25(2)38(24)19-7-4-8-20-39-30-22-29(37-44(41,42)23-26-13-5-3-6-14-26)17-18-31(30)43-32(34(39)40)27-15-10-16-28(21-27)33(35)36/h3,5-6,10,13-18,21-22,24-25,32,37H,4,7-9,11-12,19-20,23H2,1-2H3,(H3,35,36)/t24-,25+,32?
• InChIKey: IEKOXBCGRGJEEE-FCLIONODSA-N
• XLogP: 5.81
• TPSA: 128.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.82
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-(benzylsulfonylamino)-4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide?

The IUPAC name of 3-[6-(benzylsulfonylamino)-4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide (CID 23555318) is 3-[6-(benzylsulfonylamino)-4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide.

What is the SMILES notation for 3-[6-(benzylsulfonylamino)-4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide?

The canonical SMILES for 3-[6-(benzylsulfonylamino)-4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(C2Oc3ccc(NS(=O)(=O)Cc4ccccc4)cc3N(CCCCCN3[C@H](C)CCC[C@@H]3C)C2=O)c1.

What is the InChIKey of 3-[6-(benzylsulfonylamino)-4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide?

The InChIKey is IEKOXBCGRGJEEE-FCLIONODSA-N. The full InChI is InChI=1S/C34H43N5O4S/c1-24-11-9-12-25(2)38(24)19-7-4-8-20-39-30-22-29(37-44(41,42)23-26-13-5-3-6-14-26)17-18-31(30)43-32(34(39)40)27-15-10-16-28(21-27)33(35)36/h3,5-6,10,13-18,21-22,24-25,32,37H,4,7-9,11-12,19-20,23H2,1-2H3,(H3,35,36)/t24-,25+,32?.

What are the key properties of 3-[6-(benzylsulfonylamino)-4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide?

3-[6-(benzylsulfonylamino)-4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide has a molecular weight of 617.82 g/mol, XLogP of 5.81, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(benzylsulfonylamino)-4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide is sourced from PubChem (CID 23555318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).