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

C34H34N4O7S — CID 15392233

IUPACtert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(4-nitrophenyl)sulfonylamino]phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(N(Cc3ccc4ccc(C#N)cc4c3)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)CC1
InChIInChI=1S/C34H34N4O7S/c1-34(2,3)45-33(39)36-18-16-31(17-19-36)44-30-12-8-28(9-13-30)37(46(42,43)32-14-10-29(11-15-32)38(40)41)23-25-5-7-26-6-4-24(22-35)20-27(26)21-25/h4-15,20-21,31H,16-19,23H2,1-3H3
InChIKeyTXJHIEGIJZIXCK-UHFFFAOYSA-N
MW642.73 g/mol
LogP6.79
Rot. Bonds8

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

tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(4-nitrophenyl)sulfonylamino]phenoxy]piperidine-1-carboxylate (PubChem CID 15392233) has the molecular formula C34H34N4O7S and a molecular weight of 642.73 g/mol. Its IUPAC name is tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(4-nitrophenyl)sulfonylamino]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(4-nitrophenyl)sulfonylamino]phenoxy]piperidine-1-carboxylate
PubChem CID15392233
Molecular FormulaC34H34N4O7S
Molecular Weight642.73 g/mol
Exact Mass642.21
IUPAC Nametert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(4-nitrophenyl)sulfonylamino]phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(N(Cc3ccc4ccc(C#N)cc4c3)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)CC1
InChIInChI=1S/C34H34N4O7S/c1-34(2,3)45-33(39)36-18-16-31(17-19-36)44-30-12-8-28(9-13-30)37(46(42,43)32-14-10-29(11-15-32)38(40)41)23-25-5-7-26-6-4-24(22-35)20-27(26)21-25/h4-15,20-21,31H,16-19,23H2,1-3H3
InChIKeyTXJHIEGIJZIXCK-UHFFFAOYSA-N
XLogP6.79
TPSA143.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.73
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

tert-butyl 4-[4-[benzenesulfonyl-[(7-cyanonaphthalen-2-yl)methyl]amino]phenoxy]piperidine-1-carboxylate
CID 15392225
butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(4-nitrophenyl)sulfonylamino]phenoxy]piperidine-1-carboxylate
CID 67595996
3-[(7-cyanonaphthalen-2-yl)methyl-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]sulfamoyl]benzoic acid
CID 15392235
tert-butyl 4-[4-[benzylsulfonyl-[(7-cyanonaphthalen-2-yl)methyl]amino]phenoxy]piperidine-1-carboxylate
CID 15392227
tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(2-methoxycarbonylphenyl)sulfonylamino]phenoxy]piperidine-1-carboxylate
CID 15392236
tert-butyl 4-[4-[(7-cyanonaphthalene-2-carbonyl)-methylsulfonylamino]phenoxy]piperidine-1-carboxylate
CID 15392242
tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(3-methoxybenzoyl)amino]phenoxy]piperidine-1-carboxylate
CID 15392206
tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-phenylcarbamoyl]-3,5-difluorophenoxy]piperidine-1-carboxylate
CID 67595936
tert-butyl 4-(4-nitrophenoxy)piperidine-1-carboxylate;4-(4-nitrophenoxy)piperidine
CID 161229306
(2S)-3-(7-cyanonaphthalen-2-yl)-2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]propanoic acid
CID 22944148
tert-butyl 4-[4-[2-(3-cyanophenoxy)ethyl-(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate
CID 68830541
tert-butyl (3S)-3-[4-[(2S)-3-(7-cyanonaphthalen-2-yl)-1-methoxy-1-oxopropan-2-yl]phenoxy]pyrrolidine-1-carboxylate
CID 11081625

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(4-nitrophenyl)sulfonylamino]phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(4-nitrophenyl)sulfonylamino]phenoxy]piperidine-1-carboxylate (CID 15392233) is tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(4-nitrophenyl)sulfonylamino]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(4-nitrophenyl)sulfonylamino]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(4-nitrophenyl)sulfonylamino]phenoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(N(Cc3ccc4ccc(C#N)cc4c3)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(4-nitrophenyl)sulfonylamino]phenoxy]piperidine-1-carboxylate?
The InChIKey is TXJHIEGIJZIXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O7S/c1-34(2,3)45-33(39)36-18-16-31(17-19-36)44-30-12-8-28(9-13-30)37(46(42,43)32-14-10-29(11-15-32)38(40)41)23-25-5-7-26-6-4-24(22-35)20-27(26)21-25/h4-15,20-21,31H,16-19,23H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(4-nitrophenyl)sulfonylamino]phenoxy]piperidine-1-carboxylate?
tert-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 6.79, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(4-nitrophenyl)sulfonylamino]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 15392233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).