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

C34H35N3O5S — CID 15392225

IUPACtert-butyl 4-[4-[benzenesulfonyl-[(7-cyanonaphthalen-2-yl)methyl]amino]phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(N(Cc3ccc4ccc(C#N)cc4c3)S(=O)(=O)c3ccccc3)cc2)CC1
InChIInChI=1S/C34H35N3O5S/c1-34(2,3)42-33(38)36-19-17-31(18-20-36)41-30-15-13-29(14-16-30)37(43(39,40)32-7-5-4-6-8-32)24-26-10-12-27-11-9-25(23-35)21-28(27)22-26/h4-16,21-22,31H,17-20,24H2,1-3H3
InChIKeyTYYDZRUMPAXEEO-UHFFFAOYSA-N
MW597.74 g/mol
LogP6.89
Rot. Bonds7

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

tert-butyl 4-[4-[benzenesulfonyl-[(7-cyanonaphthalen-2-yl)methyl]amino]phenoxy]piperidine-1-carboxylate (PubChem CID 15392225) has the molecular formula C34H35N3O5S and a molecular weight of 597.74 g/mol. Its IUPAC name is tert-butyl 4-[4-[benzenesulfonyl-[(7-cyanonaphthalen-2-yl)methyl]amino]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[benzenesulfonyl-[(7-cyanonaphthalen-2-yl)methyl]amino]phenoxy]piperidine-1-carboxylate
PubChem CID15392225
Molecular FormulaC34H35N3O5S
Molecular Weight597.74 g/mol
Exact Mass597.23
IUPAC Nametert-butyl 4-[4-[benzenesulfonyl-[(7-cyanonaphthalen-2-yl)methyl]amino]phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(N(Cc3ccc4ccc(C#N)cc4c3)S(=O)(=O)c3ccccc3)cc2)CC1
InChIInChI=1S/C34H35N3O5S/c1-34(2,3)42-33(38)36-19-17-31(18-20-36)41-30-15-13-29(14-16-30)37(43(39,40)32-7-5-4-6-8-32)24-26-10-12-27-11-9-25(23-35)21-28(27)22-26/h4-16,21-22,31H,17-20,24H2,1-3H3
InChIKeyTYYDZRUMPAXEEO-UHFFFAOYSA-N
XLogP6.89
TPSA99.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.74
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(7-cyanonaphthalen-2-yl)methyl-(4-nitrophenyl)sulfonylamino]phenoxy]piperidine-1-carboxylate
CID 15392233
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
butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(4-nitrophenyl)sulfonylamino]phenoxy]piperidine-1-carboxylate
CID 67595996
tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(3-methoxybenzoyl)amino]phenoxy]piperidine-1-carboxylate
CID 15392206
tert-butyl 4-[4-[(7-cyanonaphthalene-2-carbonyl)-methylsulfonylamino]phenoxy]piperidine-1-carboxylate
CID 15392242
tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-phenylcarbamoyl]-3,5-difluorophenoxy]piperidine-1-carboxylate
CID 67595936
(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 4-[4-[[(E)-3-(3-cyanophenyl)-2-methylprop-2-enyl]-ethylsulfonylamino]phenoxy]piperidine-1-carboxylate
CID 20581790
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-[benzenesulfonyl-[(7-cyanonaphthalen-2-yl)methyl]amino]phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[benzenesulfonyl-[(7-cyanonaphthalen-2-yl)methyl]amino]phenoxy]piperidine-1-carboxylate (CID 15392225) is tert-butyl 4-[4-[benzenesulfonyl-[(7-cyanonaphthalen-2-yl)methyl]amino]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[benzenesulfonyl-[(7-cyanonaphthalen-2-yl)methyl]amino]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[benzenesulfonyl-[(7-cyanonaphthalen-2-yl)methyl]amino]phenoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(N(Cc3ccc4ccc(C#N)cc4c3)S(=O)(=O)c3ccccc3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[benzenesulfonyl-[(7-cyanonaphthalen-2-yl)methyl]amino]phenoxy]piperidine-1-carboxylate?
The InChIKey is TYYDZRUMPAXEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O5S/c1-34(2,3)42-33(38)36-19-17-31(18-20-36)41-30-15-13-29(14-16-30)37(43(39,40)32-7-5-4-6-8-32)24-26-10-12-27-11-9-25(23-35)21-28(27)22-26/h4-16,21-22,31H,17-20,24H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[benzenesulfonyl-[(7-cyanonaphthalen-2-yl)methyl]amino]phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[4-[benzenesulfonyl-[(7-cyanonaphthalen-2-yl)methyl]amino]phenoxy]piperidine-1-carboxylate has a molecular weight of 597.74 g/mol, XLogP of 6.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[benzenesulfonyl-[(7-cyanonaphthalen-2-yl)methyl]amino]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 15392225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).