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

C35H37N3O5S — CID 15392227

IUPACtert-butyl 4-[4-[benzylsulfonyl-[(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)Cc3ccccc3)cc2)CC1
InChIInChI=1S/C35H37N3O5S/c1-35(2,3)43-34(39)37-19-17-33(18-20-37)42-32-15-13-31(14-16-32)38(44(40,41)25-26-7-5-4-6-8-26)24-28-10-12-29-11-9-27(23-36)21-30(29)22-28/h4-16,21-22,33H,17-20,24-25H2,1-3H3
InChIKeyOZVFZSIJKIWGDU-UHFFFAOYSA-N
MW611.76 g/mol
LogP7.03
Rot. Bonds8

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

tert-butyl 4-[4-[benzylsulfonyl-[(7-cyanonaphthalen-2-yl)methyl]amino]phenoxy]piperidine-1-carboxylate (PubChem CID 15392227) has the molecular formula C35H37N3O5S and a molecular weight of 611.76 g/mol. Its IUPAC name is tert-butyl 4-[4-[benzylsulfonyl-[(7-cyanonaphthalen-2-yl)methyl]amino]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[benzylsulfonyl-[(7-cyanonaphthalen-2-yl)methyl]amino]phenoxy]piperidine-1-carboxylate
PubChem CID15392227
Molecular FormulaC35H37N3O5S
Molecular Weight611.76 g/mol
Exact Mass611.25
IUPAC Nametert-butyl 4-[4-[benzylsulfonyl-[(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)Cc3ccccc3)cc2)CC1
InChIInChI=1S/C35H37N3O5S/c1-35(2,3)43-34(39)37-19-17-33(18-20-37)42-32-15-13-31(14-16-32)38(44(40,41)25-26-7-5-4-6-8-26)24-28-10-12-29-11-9-27(23-36)21-30(29)22-28/h4-16,21-22,33H,17-20,24-25H2,1-3H3
InChIKeyOZVFZSIJKIWGDU-UHFFFAOYSA-N
XLogP7.03
TPSA99.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.76
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[4-[benzylsulfonyl-[(7-cyanonaphthalen-2-yl)methyl]amino]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
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-(2-methoxycarbonylphenyl)sulfonylamino]phenoxy]piperidine-1-carboxylate
CID 15392236
tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(4-nitrophenyl)sulfonylamino]phenoxy]piperidine-1-carboxylate
CID 15392233
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
tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)-2-methylprop-2-enyl]-ethylsulfonylamino]phenoxy]piperidine-1-carboxylate
CID 20581790
(2S)-3-(7-cyanonaphthalen-2-yl)-2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]propanoic acid
CID 22944148
butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(4-nitrophenyl)sulfonylamino]phenoxy]piperidine-1-carboxylate
CID 67595996
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-[benzylsulfonyl-[(7-cyanonaphthalen-2-yl)methyl]amino]phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[benzylsulfonyl-[(7-cyanonaphthalen-2-yl)methyl]amino]phenoxy]piperidine-1-carboxylate (CID 15392227) is tert-butyl 4-[4-[benzylsulfonyl-[(7-cyanonaphthalen-2-yl)methyl]amino]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[benzylsulfonyl-[(7-cyanonaphthalen-2-yl)methyl]amino]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[benzylsulfonyl-[(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)Cc3ccccc3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[benzylsulfonyl-[(7-cyanonaphthalen-2-yl)methyl]amino]phenoxy]piperidine-1-carboxylate?
The InChIKey is OZVFZSIJKIWGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O5S/c1-35(2,3)43-34(39)37-19-17-33(18-20-37)42-32-15-13-31(14-16-32)38(44(40,41)25-26-7-5-4-6-8-26)24-28-10-12-29-11-9-27(23-36)21-30(29)22-28/h4-16,21-22,33H,17-20,24-25H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[benzylsulfonyl-[(7-cyanonaphthalen-2-yl)methyl]amino]phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[4-[benzylsulfonyl-[(7-cyanonaphthalen-2-yl)methyl]amino]phenoxy]piperidine-1-carboxylate has a molecular weight of 611.76 g/mol, XLogP of 7.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[benzylsulfonyl-[(7-cyanonaphthalen-2-yl)methyl]amino]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 15392227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).