3-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[(3-pyridin-4-ylphenyl)sulfonylamino]propyl]benzenecarboximidamide

C28H34N6O3S — CID 44569889

About 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[(3-pyridin-4-ylphenyl)sulfonylamino]propyl]benzenecarboximidamide

3-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[(3-pyridin-4-ylphenyl)sulfonylamino]propyl]benzenecarboximidamide (PubChem CID 44569889) has the molecular formula C28H34N6O3S and a molecular weight of 534.69 g/mol. Its IUPAC name is 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[(3-pyridin-4-ylphenyl)sulfonylamino]propyl]benzenecarboximidamide.

Molecular Properties

• Compound Name: 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[(3-pyridin-4-ylphenyl)sulfonylamino]propyl]benzenecarboximidamide
• PubChem CID: 44569889
• Molecular Formula: C28H34N6O3S
• Molecular Weight: 534.69 g/mol
• Exact Mass: 534.24
• IUPAC Name: 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[(3-pyridin-4-ylphenyl)sulfonylamino]propyl]benzenecarboximidamide
• SMILES: [H]/N=C(\N)c1cccc(CC(NS(=O)(=O)c2cccc(-c3ccncc3)c2)C(=O)N2CCC(CCN)CC2)c1
• InChI: InChI=1S/C28H34N6O3S/c29-12-7-20-10-15-34(16-11-20)28(35)26(18-21-3-1-5-24(17-21)27(30)31)33-38(36,37)25-6-2-4-23(19-25)22-8-13-32-14-9-22/h1-6,8-9,13-14,17,19-20,26,33H,7,10-12,15-16,18,29H2,(H3,30,31)
• InChIKey: ZMVHNEIIUIUTLA-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 155.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.69
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[(3-pyridin-4-ylphenyl)sulfonylamino]propyl]benzenecarboximidamide?

The IUPAC name of 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[(3-pyridin-4-ylphenyl)sulfonylamino]propyl]benzenecarboximidamide (CID 44569889) is 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[(3-pyridin-4-ylphenyl)sulfonylamino]propyl]benzenecarboximidamide.

What is the SMILES notation for 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[(3-pyridin-4-ylphenyl)sulfonylamino]propyl]benzenecarboximidamide?

The canonical SMILES for 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[(3-pyridin-4-ylphenyl)sulfonylamino]propyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(CC(NS(=O)(=O)c2cccc(-c3ccncc3)c2)C(=O)N2CCC(CCN)CC2)c1.

What is the InChIKey of 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[(3-pyridin-4-ylphenyl)sulfonylamino]propyl]benzenecarboximidamide?

The InChIKey is ZMVHNEIIUIUTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O3S/c29-12-7-20-10-15-34(16-11-20)28(35)26(18-21-3-1-5-24(17-21)27(30)31)33-38(36,37)25-6-2-4-23(19-25)22-8-13-32-14-9-22/h1-6,8-9,13-14,17,19-20,26,33H,7,10-12,15-16,18,29H2,(H3,30,31).

What are the key properties of 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[(3-pyridin-4-ylphenyl)sulfonylamino]propyl]benzenecarboximidamide?

3-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[(3-pyridin-4-ylphenyl)sulfonylamino]propyl]benzenecarboximidamide has a molecular weight of 534.69 g/mol, XLogP of 2.51, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[(3-pyridin-4-ylphenyl)sulfonylamino]propyl]benzenecarboximidamide is sourced from PubChem (CID 44569889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).