tert-butyl 4-[(2-cyanophenyl)methylsulfonylamino]piperidine-1-carboxylate

C18H25N3O4S — CID 71629903

IUPACtert-butyl 4-[(2-cyanophenyl)methylsulfonylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NS(=O)(=O)Cc2ccccc2C#N)CC1
InChIInChI=1S/C18H25N3O4S/c1-18(2,3)25-17(22)21-10-8-16(9-11-21)20-26(23,24)13-15-7-5-4-6-14(15)12-19/h4-7,16,20H,8-11,13H2,1-3H3
InChIKeyOOADAEQWJOWBOB-UHFFFAOYSA-N
MW379.48 g/mol
LogP2.38
Rot. Bonds4

About tert-butyl 4-[(2-cyanophenyl)methylsulfonylamino]piperidine-1-carboxylate

tert-butyl 4-[(2-cyanophenyl)methylsulfonylamino]piperidine-1-carboxylate (PubChem CID 71629903) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is tert-butyl 4-[(2-cyanophenyl)methylsulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-cyanophenyl)methylsulfonylamino]piperidine-1-carboxylate
PubChem CID71629903
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC Nametert-butyl 4-[(2-cyanophenyl)methylsulfonylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NS(=O)(=O)Cc2ccccc2C#N)CC1
InChIInChI=1S/C18H25N3O4S/c1-18(2,3)25-17(22)21-10-8-16(9-11-21)20-26(23,24)13-15-7-5-4-6-14(15)12-19/h4-7,16,20H,8-11,13H2,1-3H3
InChIKeyOOADAEQWJOWBOB-UHFFFAOYSA-N
XLogP2.38
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[(2-fluorophenyl)methylsulfonylamino]piperidine-1-carboxylate
CID 71629905
tert-butyl 3-[(2-fluorophenyl)methylsulfonylamino]pyrrolidine-1-carboxylate
CID 71629714
tert-butyl 4-(2-cyanophenyl)sulfonylpiperidine-1-carboxylate
CID 53404123
tert-butyl (3R)-3-[(2-fluorophenyl)methylsulfonylamino]piperidine-1-carboxylate
CID 97171789
tert-butyl 4-[(2-cyanophenyl)methyl]piperazine-1-carboxylate
CID 135121903
tert-butyl (3S)-3-[[2-(2-cyanophenoxy)acetyl]amino]pyrrolidine-1-carboxylate
CID 96510525
tert-butyl 4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]piperidine-1-carboxylate
CID 69491693
tert-butyl 3-[(4-bromophenyl)methylsulfonylamino]pyrrolidine-1-carboxylate
CID 71629704
1-(2-cyanophenyl)-N-(oxolan-3-yl)methanesulfonamide
CID 80713021
tert-butyl 4-[[2-(2-cyanophenoxy)-2,2-difluoroacetyl]amino]piperidine-1-carboxylate
CID 169209386
tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71629238
tert-butyl 4-[[2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 55987776

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-cyanophenyl)methylsulfonylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-cyanophenyl)methylsulfonylamino]piperidine-1-carboxylate (CID 71629903) is tert-butyl 4-[(2-cyanophenyl)methylsulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-cyanophenyl)methylsulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-cyanophenyl)methylsulfonylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NS(=O)(=O)Cc2ccccc2C#N)CC1.
What is the InChIKey of tert-butyl 4-[(2-cyanophenyl)methylsulfonylamino]piperidine-1-carboxylate?
The InChIKey is OOADAEQWJOWBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-18(2,3)25-17(22)21-10-8-16(9-11-21)20-26(23,24)13-15-7-5-4-6-14(15)12-19/h4-7,16,20H,8-11,13H2,1-3H3.
What are the key properties of tert-butyl 4-[(2-cyanophenyl)methylsulfonylamino]piperidine-1-carboxylate?
tert-butyl 4-[(2-cyanophenyl)methylsulfonylamino]piperidine-1-carboxylate has a molecular weight of 379.48 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-cyanophenyl)methylsulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 71629903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).