N'-[3-nitro-4-(3-phenylsulfanylpropyl)phenyl]sulfonyl-4-[4-[(2-phenylphenyl)methylidene]piperidin-1-yl]benzenecarboximidamide

C40H38N4O4S2 — CID 59186712

About N'-[3-nitro-4-(3-phenylsulfanylpropyl)phenyl]sulfonyl-4-[4-[(2-phenylphenyl)methylidene]piperidin-1-yl]benzenecarboximidamide

N'-[3-nitro-4-(3-phenylsulfanylpropyl)phenyl]sulfonyl-4-[4-[(2-phenylphenyl)methylidene]piperidin-1-yl]benzenecarboximidamide (PubChem CID 59186712) has the molecular formula C40H38N4O4S2 and a molecular weight of 702.90 g/mol. Its IUPAC name is N'-[3-nitro-4-(3-phenylsulfanylpropyl)phenyl]sulfonyl-4-[4-[(2-phenylphenyl)methylidene]piperidin-1-yl]benzenecarboximidamide.

Molecular Properties

• Compound Name: N'-[3-nitro-4-(3-phenylsulfanylpropyl)phenyl]sulfonyl-4-[4-[(2-phenylphenyl)methylidene]piperidin-1-yl]benzenecarboximidamide
• PubChem CID: 59186712
• Molecular Formula: C40H38N4O4S2
• Molecular Weight: 702.90 g/mol
• Exact Mass: 702.23
• IUPAC Name: N'-[3-nitro-4-(3-phenylsulfanylpropyl)phenyl]sulfonyl-4-[4-[(2-phenylphenyl)methylidene]piperidin-1-yl]benzenecarboximidamide
• SMILES: N/C(=N/S(=O)(=O)c1ccc(CCCSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(N2CCC(=Cc3ccccc3-c3ccccc3)CC2)cc1
• InChI: InChI=1S/C40H38N4O4S2/c41-40(42-50(47,48)37-22-19-32(39(29-37)44(45)46)13-9-27-49-36-14-5-2-6-15-36)33-17-20-35(21-18-33)43-25-23-30(24-26-43)28-34-12-7-8-16-38(34)31-10-3-1-4-11-31/h1-8,10-12,14-22,28-29H,9,13,23-27H2,(H2,41,42)
• InChIKey: DLOOYWAMDVMDQY-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 118.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.90
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[3-nitro-4-(3-phenylsulfanylpropyl)phenyl]sulfonyl-4-[4-[(2-phenylphenyl)methylidene]piperidin-1-yl]benzenecarboximidamide?

The IUPAC name of N'-[3-nitro-4-(3-phenylsulfanylpropyl)phenyl]sulfonyl-4-[4-[(2-phenylphenyl)methylidene]piperidin-1-yl]benzenecarboximidamide (CID 59186712) is N'-[3-nitro-4-(3-phenylsulfanylpropyl)phenyl]sulfonyl-4-[4-[(2-phenylphenyl)methylidene]piperidin-1-yl]benzenecarboximidamide.

What is the SMILES notation for N'-[3-nitro-4-(3-phenylsulfanylpropyl)phenyl]sulfonyl-4-[4-[(2-phenylphenyl)methylidene]piperidin-1-yl]benzenecarboximidamide?

The canonical SMILES for N'-[3-nitro-4-(3-phenylsulfanylpropyl)phenyl]sulfonyl-4-[4-[(2-phenylphenyl)methylidene]piperidin-1-yl]benzenecarboximidamide is N/C(=N/S(=O)(=O)c1ccc(CCCSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(N2CCC(=Cc3ccccc3-c3ccccc3)CC2)cc1.

What is the InChIKey of N'-[3-nitro-4-(3-phenylsulfanylpropyl)phenyl]sulfonyl-4-[4-[(2-phenylphenyl)methylidene]piperidin-1-yl]benzenecarboximidamide?

The InChIKey is DLOOYWAMDVMDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N4O4S2/c41-40(42-50(47,48)37-22-19-32(39(29-37)44(45)46)13-9-27-49-36-14-5-2-6-15-36)33-17-20-35(21-18-33)43-25-23-30(24-26-43)28-34-12-7-8-16-38(34)31-10-3-1-4-11-31/h1-8,10-12,14-22,28-29H,9,13,23-27H2,(H2,41,42).

What are the key properties of N'-[3-nitro-4-(3-phenylsulfanylpropyl)phenyl]sulfonyl-4-[4-[(2-phenylphenyl)methylidene]piperidin-1-yl]benzenecarboximidamide?

N'-[3-nitro-4-(3-phenylsulfanylpropyl)phenyl]sulfonyl-4-[4-[(2-phenylphenyl)methylidene]piperidin-1-yl]benzenecarboximidamide has a molecular weight of 702.90 g/mol, XLogP of 8.76, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-nitro-4-(3-phenylsulfanylpropyl)phenyl]sulfonyl-4-[4-[(2-phenylphenyl)methylidene]piperidin-1-yl]benzenecarboximidamide is sourced from PubChem (CID 59186712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).