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

C36H37N3O7S — CID 15392236

IUPACtert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(2-methoxycarbonylphenyl)sulfonylamino]phenoxy]piperidine-1-carboxylate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N(Cc1ccc2ccc(C#N)cc2c1)c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C36H37N3O7S/c1-36(2,3)46-35(41)38-19-17-31(18-20-38)45-30-15-13-29(14-16-30)39(47(42,43)33-8-6-5-7-32(33)34(40)44-4)24-26-10-12-27-11-9-25(23-37)21-28(27)22-26/h5-16,21-22,31H,17-20,24H2,1-4H3
InChIKeyVJXGZDNEBBZIKY-UHFFFAOYSA-N
MW655.77 g/mol
LogP6.67
Rot. Bonds8

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

tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(2-methoxycarbonylphenyl)sulfonylamino]phenoxy]piperidine-1-carboxylate (PubChem CID 15392236) has the molecular formula C36H37N3O7S and a molecular weight of 655.77 g/mol. Its IUPAC name is tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(2-methoxycarbonylphenyl)sulfonylamino]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(2-methoxycarbonylphenyl)sulfonylamino]phenoxy]piperidine-1-carboxylate
PubChem CID15392236
Molecular FormulaC36H37N3O7S
Molecular Weight655.77 g/mol
Exact Mass655.24
IUPAC Nametert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(2-methoxycarbonylphenyl)sulfonylamino]phenoxy]piperidine-1-carboxylate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N(Cc1ccc2ccc(C#N)cc2c1)c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C36H37N3O7S/c1-36(2,3)46-35(41)38-19-17-31(18-20-38)45-30-15-13-29(14-16-30)39(47(42,43)33-8-6-5-7-32(33)34(40)44-4)24-26-10-12-27-11-9-25(23-37)21-28(27)22-26/h5-16,21-22,31H,17-20,24H2,1-4H3
InChIKeyVJXGZDNEBBZIKY-UHFFFAOYSA-N
XLogP6.67
TPSA126.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.77
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

tert-butyl 4-[4-[benzenesulfonyl-[(7-cyanonaphthalen-2-yl)methyl]amino]phenoxy]piperidine-1-carboxylate
CID 15392225
tert-butyl 4-[4-[benzylsulfonyl-[(7-cyanonaphthalen-2-yl)methyl]amino]phenoxy]piperidine-1-carboxylate
CID 15392227
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-[(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
butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(4-nitrophenyl)sulfonylamino]phenoxy]piperidine-1-carboxylate
CID 67595996
tert-butyl (3S)-3-[4-[(2S)-3-(7-cyanonaphthalen-2-yl)-1-methoxy-1-oxopropan-2-yl]phenoxy]pyrrolidine-1-carboxylate
CID 11081625
tert-butyl 4-[4-[2-(3-cyanophenoxy)ethyl-(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate
CID 68830541
(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-[[(E)-3-(3-cyanophenyl)-2-methylprop-2-enyl]-ethylsulfonylamino]phenoxy]piperidine-1-carboxylate
CID 20581790

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(2-methoxycarbonylphenyl)sulfonylamino]phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(2-methoxycarbonylphenyl)sulfonylamino]phenoxy]piperidine-1-carboxylate (CID 15392236) is tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(2-methoxycarbonylphenyl)sulfonylamino]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(2-methoxycarbonylphenyl)sulfonylamino]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(2-methoxycarbonylphenyl)sulfonylamino]phenoxy]piperidine-1-carboxylate is COC(=O)c1ccccc1S(=O)(=O)N(Cc1ccc2ccc(C#N)cc2c1)c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(2-methoxycarbonylphenyl)sulfonylamino]phenoxy]piperidine-1-carboxylate?
The InChIKey is VJXGZDNEBBZIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N3O7S/c1-36(2,3)46-35(41)38-19-17-31(18-20-38)45-30-15-13-29(14-16-30)39(47(42,43)33-8-6-5-7-32(33)34(40)44-4)24-26-10-12-27-11-9-25(23-37)21-28(27)22-26/h5-16,21-22,31H,17-20,24H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(2-methoxycarbonylphenyl)sulfonylamino]phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(2-methoxycarbonylphenyl)sulfonylamino]phenoxy]piperidine-1-carboxylate has a molecular weight of 655.77 g/mol, XLogP of 6.67, 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-(2-methoxycarbonylphenyl)sulfonylamino]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 15392236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).