butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(4-nitrophenyl)sulfonylamino]phenoxy]piperidine-1-carboxylate

C34H34N4O7S — CID 67595996

About butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(4-nitrophenyl)sulfonylamino]phenoxy]piperidine-1-carboxylate

butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(4-nitrophenyl)sulfonylamino]phenoxy]piperidine-1-carboxylate (PubChem CID 67595996) has the molecular formula C34H34N4O7S and a molecular weight of 642.73 g/mol. Its IUPAC name is butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(4-nitrophenyl)sulfonylamino]phenoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(4-nitrophenyl)sulfonylamino]phenoxy]piperidine-1-carboxylate
• PubChem CID: 67595996
• Molecular Formula: C34H34N4O7S
• Molecular Weight: 642.73 g/mol
• Exact Mass: 642.21
• IUPAC Name: butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(4-nitrophenyl)sulfonylamino]phenoxy]piperidine-1-carboxylate
• SMILES: CCCCOC(=O)N1CCC(Oc2ccc(N(Cc3ccc4ccc(C#N)cc4c3)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)CC1
• InChI: InChI=1S/C34H34N4O7S/c1-2-3-20-44-34(39)36-18-16-32(17-19-36)45-31-12-8-29(9-13-31)37(46(42,43)33-14-10-30(11-15-33)38(40)41)24-26-5-7-27-6-4-25(23-35)21-28(27)22-26/h4-15,21-22,32H,2-3,16-20,24H2,1H3
• InChIKey: SMWAFEIQWJBEFK-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 143.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.73
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(4-nitrophenyl)sulfonylamino]phenoxy]piperidine-1-carboxylate?

The IUPAC name of butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(4-nitrophenyl)sulfonylamino]phenoxy]piperidine-1-carboxylate (CID 67595996) is butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(4-nitrophenyl)sulfonylamino]phenoxy]piperidine-1-carboxylate.

What is the SMILES notation for butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(4-nitrophenyl)sulfonylamino]phenoxy]piperidine-1-carboxylate?

The canonical SMILES for butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(4-nitrophenyl)sulfonylamino]phenoxy]piperidine-1-carboxylate is CCCCOC(=O)N1CCC(Oc2ccc(N(Cc3ccc4ccc(C#N)cc4c3)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)CC1.

What is the InChIKey of butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(4-nitrophenyl)sulfonylamino]phenoxy]piperidine-1-carboxylate?

The InChIKey is SMWAFEIQWJBEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O7S/c1-2-3-20-44-34(39)36-18-16-32(17-19-36)45-31-12-8-29(9-13-31)37(46(42,43)33-14-10-30(11-15-33)38(40)41)24-26-5-7-27-6-4-25(23-35)21-28(27)22-26/h4-15,21-22,32H,2-3,16-20,24H2,1H3.

What are the key properties of butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(4-nitrophenyl)sulfonylamino]phenoxy]piperidine-1-carboxylate?

butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(4-nitrophenyl)sulfonylamino]phenoxy]piperidine-1-carboxylate has a molecular weight of 642.73 g/mol, XLogP of 6.80, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(4-nitrophenyl)sulfonylamino]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 67595996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).