N-[4-(1-methylpiperidin-4-yl)oxy-3-nitrophenyl]sulfonyl-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide

C36H39N5O6S — CID 67069492

About N-[4-(1-methylpiperidin-4-yl)oxy-3-nitrophenyl]sulfonyl-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide

N-[4-(1-methylpiperidin-4-yl)oxy-3-nitrophenyl]sulfonyl-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide (PubChem CID 67069492) has the molecular formula C36H39N5O6S and a molecular weight of 669.80 g/mol. Its IUPAC name is N-[4-(1-methylpiperidin-4-yl)oxy-3-nitrophenyl]sulfonyl-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[4-(1-methylpiperidin-4-yl)oxy-3-nitrophenyl]sulfonyl-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide
• PubChem CID: 67069492
• Molecular Formula: C36H39N5O6S
• Molecular Weight: 669.80 g/mol
• Exact Mass: 669.26
• IUPAC Name: N-[4-(1-methylpiperidin-4-yl)oxy-3-nitrophenyl]sulfonyl-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide
• SMILES: CN1CCC(Oc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(Cc5ccccc5-c5ccccc5)CC4)cc3)cc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C36H39N5O6S/c1-38-19-17-31(18-20-38)47-35-16-15-32(25-34(35)41(43)44)48(45,46)37-36(42)28-11-13-30(14-12-28)40-23-21-39(22-24-40)26-29-9-5-6-10-33(29)27-7-3-2-4-8-27/h2-16,25,31H,17-24,26H2,1H3,(H,37,42)
• InChIKey: MRMMYYPITOQGAT-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 125.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.80
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-[4-(1-methylpiperidin-4-yl)oxy-3-nitrophenyl]sulfonyl-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide?

The IUPAC name of N-[4-(1-methylpiperidin-4-yl)oxy-3-nitrophenyl]sulfonyl-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide (CID 67069492) is N-[4-(1-methylpiperidin-4-yl)oxy-3-nitrophenyl]sulfonyl-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide.

What is the SMILES notation for N-[4-(1-methylpiperidin-4-yl)oxy-3-nitrophenyl]sulfonyl-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide?

The canonical SMILES for N-[4-(1-methylpiperidin-4-yl)oxy-3-nitrophenyl]sulfonyl-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide is CN1CCC(Oc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(Cc5ccccc5-c5ccccc5)CC4)cc3)cc2[N+](=O)[O-])CC1.

What is the InChIKey of N-[4-(1-methylpiperidin-4-yl)oxy-3-nitrophenyl]sulfonyl-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide?

The InChIKey is MRMMYYPITOQGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N5O6S/c1-38-19-17-31(18-20-38)47-35-16-15-32(25-34(35)41(43)44)48(45,46)37-36(42)28-11-13-30(14-12-28)40-23-21-39(22-24-40)26-29-9-5-6-10-33(29)27-7-3-2-4-8-27/h2-16,25,31H,17-24,26H2,1H3,(H,37,42).

What are the key properties of N-[4-(1-methylpiperidin-4-yl)oxy-3-nitrophenyl]sulfonyl-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide?

N-[4-(1-methylpiperidin-4-yl)oxy-3-nitrophenyl]sulfonyl-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide has a molecular weight of 669.80 g/mol, XLogP of 5.18, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1-methylpiperidin-4-yl)oxy-3-nitrophenyl]sulfonyl-4-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 67069492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).