3-[(2S)-3-oxo-3-piperidin-1-yl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propyl]benzenecarboximidamide

C30H44N4O3S — CID 100942192

About 3-[(2S)-3-oxo-3-piperidin-1-yl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propyl]benzenecarboximidamide

3-[(2S)-3-oxo-3-piperidin-1-yl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propyl]benzenecarboximidamide (PubChem CID 100942192) has the molecular formula C30H44N4O3S and a molecular weight of 540.77 g/mol. Its IUPAC name is 3-[(2S)-3-oxo-3-piperidin-1-yl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propyl]benzenecarboximidamide.

Molecular Properties

• Compound Name: 3-[(2S)-3-oxo-3-piperidin-1-yl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propyl]benzenecarboximidamide
• PubChem CID: 100942192
• Molecular Formula: C30H44N4O3S
• Molecular Weight: 540.77 g/mol
• Exact Mass: 540.31
• IUPAC Name: 3-[(2S)-3-oxo-3-piperidin-1-yl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propyl]benzenecarboximidamide
• SMILES: [H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)C(=O)N2CCCCC2)c1
• InChI: InChI=1S/C30H44N4O3S/c1-19(2)24-17-25(20(3)4)28(26(18-24)21(5)6)38(36,37)33-27(30(35)34-13-8-7-9-14-34)16-22-11-10-12-23(15-22)29(31)32/h10-12,15,17-21,27,33H,7-9,13-14,16H2,1-6H3,(H3,31,32)/t27-/m0/s1
• InChIKey: KQJFAHLTPFDWFI-MHZLTWQESA-N
• XLogP: 5.24
• TPSA: 116.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.77
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-oxo-3-piperidin-1-yl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propyl]benzenecarboximidamide?

The IUPAC name of 3-[(2S)-3-oxo-3-piperidin-1-yl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propyl]benzenecarboximidamide (CID 100942192) is 3-[(2S)-3-oxo-3-piperidin-1-yl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propyl]benzenecarboximidamide.

What is the SMILES notation for 3-[(2S)-3-oxo-3-piperidin-1-yl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propyl]benzenecarboximidamide?

The canonical SMILES for 3-[(2S)-3-oxo-3-piperidin-1-yl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)C(=O)N2CCCCC2)c1.

What is the InChIKey of 3-[(2S)-3-oxo-3-piperidin-1-yl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propyl]benzenecarboximidamide?

The InChIKey is KQJFAHLTPFDWFI-MHZLTWQESA-N. The full InChI is InChI=1S/C30H44N4O3S/c1-19(2)24-17-25(20(3)4)28(26(18-24)21(5)6)38(36,37)33-27(30(35)34-13-8-7-9-14-34)16-22-11-10-12-23(15-22)29(31)32/h10-12,15,17-21,27,33H,7-9,13-14,16H2,1-6H3,(H3,31,32)/t27-/m0/s1.

What are the key properties of 3-[(2S)-3-oxo-3-piperidin-1-yl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propyl]benzenecarboximidamide?

3-[(2S)-3-oxo-3-piperidin-1-yl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propyl]benzenecarboximidamide has a molecular weight of 540.77 g/mol, XLogP of 5.24, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-3-oxo-3-piperidin-1-yl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propyl]benzenecarboximidamide is sourced from PubChem (CID 100942192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).