tert-butyl 4-(2-cyanophenyl)sulfonylpiperidine-1-carboxylate

C17H22N2O4S — CID 53404123

IUPACtert-butyl 4-(2-cyanophenyl)sulfonylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C17H22N2O4S/c1-17(2,3)23-16(20)19-10-8-14(9-11-19)24(21,22)15-7-5-4-6-13(15)12-18/h4-7,14H,8-11H2,1-3H3
InChIKeyNVSHISLFEZMWSB-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.73
Rot. Bonds2

About tert-butyl 4-(2-cyanophenyl)sulfonylpiperidine-1-carboxylate

tert-butyl 4-(2-cyanophenyl)sulfonylpiperidine-1-carboxylate (PubChem CID 53404123) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is tert-butyl 4-(2-cyanophenyl)sulfonylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-cyanophenyl)sulfonylpiperidine-1-carboxylate
PubChem CID53404123
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Nametert-butyl 4-(2-cyanophenyl)sulfonylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C17H22N2O4S/c1-17(2,3)23-16(20)19-10-8-14(9-11-19)24(21,22)15-7-5-4-6-13(15)12-18/h4-7,14H,8-11H2,1-3H3
InChIKeyNVSHISLFEZMWSB-UHFFFAOYSA-N
XLogP2.73
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[(2-cyanophenyl)methylsulfonylamino]piperidine-1-carboxylate
CID 71629903
tert-butyl 4-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidine-1-carboxylate;ethane
CID 142944501
tert-butyl 4-[(2-cyanophenyl)methyl]piperazine-1-carboxylate
CID 135121903
tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)sulfonylmethyl]pyrrolidine-1-carboxylate
CID 97171397
tert-butyl 4-[(3-cyano-2-pyridinyl)-methylamino]piperidine-1-carboxylate
CID 59362085
tert-butyl 4-[(2-cyano-6-methylphenoxy)methyl]piperidine-1-carboxylate
CID 141498366
tert-butyl 4-[4-(4-methoxycarbonylphenyl)phenyl]sulfonylpiperidine-1-carboxylate
CID 139989206
tert-butyl 4-[[2-(2-cyanophenoxy)-2,2-difluoroacetyl]amino]piperidine-1-carboxylate
CID 169209386
tert-butyl 4-[(5-nitro-2-pyridinyl)sulfonyl]piperidine-1-carboxylate
CID 71629955
tert-butyl 4-[4-(4-acetylpiperazin-1-yl)phenyl]sulfonylpiperidine-1-carboxylate
CID 139989216
tert-butyl N-[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]carbamate
CID 55736897
tert-butyl 4-(benzenesulfonyloxymethyl)piperidine-1-carboxylate
CID 22243788

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-cyanophenyl)sulfonylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-cyanophenyl)sulfonylpiperidine-1-carboxylate (CID 53404123) is tert-butyl 4-(2-cyanophenyl)sulfonylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-cyanophenyl)sulfonylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-cyanophenyl)sulfonylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2C#N)CC1.
What is the InChIKey of tert-butyl 4-(2-cyanophenyl)sulfonylpiperidine-1-carboxylate?
The InChIKey is NVSHISLFEZMWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-17(2,3)23-16(20)19-10-8-14(9-11-19)24(21,22)15-7-5-4-6-13(15)12-18/h4-7,14H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-(2-cyanophenyl)sulfonylpiperidine-1-carboxylate?
tert-butyl 4-(2-cyanophenyl)sulfonylpiperidine-1-carboxylate has a molecular weight of 350.44 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-cyanophenyl)sulfonylpiperidine-1-carboxylate is sourced from PubChem (CID 53404123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).