tert-butyl N-[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]carbamate

C17H23N3O4S — CID 55736897

IUPACtert-butyl N-[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C17H23N3O4S/c1-17(2,3)24-16(21)19-14-8-10-20(11-9-14)25(22,23)15-7-5-4-6-13(15)12-18/h4-7,14H,8-11H2,1-3H3,(H,19,21)
InChIKeyBGGIBFAMPWCCKL-UHFFFAOYSA-N
MW365.46 g/mol
LogP2.24
Rot. Bonds3

About tert-butyl N-[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]carbamate

tert-butyl N-[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]carbamate (PubChem CID 55736897) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is tert-butyl N-[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]carbamate
PubChem CID55736897
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Nametert-butyl N-[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C17H23N3O4S/c1-17(2,3)24-16(21)19-14-8-10-20(11-9-14)25(22,23)15-7-5-4-6-13(15)12-18/h4-7,14H,8-11H2,1-3H3,(H,19,21)
InChIKeyBGGIBFAMPWCCKL-UHFFFAOYSA-N
XLogP2.24
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-(benzenesulfonyl)piperidin-4-yl]carbamate
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(2R)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopropylpropanamide
CID 8559474
tert-butyl N-[1-(4-hydroxyphenyl)sulfonylpiperidin-4-yl]carbamate
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tert-butyl N-[1-[4-(methylamino)phenyl]sulfonylpiperidin-4-yl]carbamate
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tert-butyl N-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]carbamate
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CID 177048784
CID 177048784
2-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 103834546
tert-butyl N-[1-(3-morpholin-4-ylsulfonylphenyl)sulfonylpiperidin-4-yl]carbamate
CID 45106440
1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylpyrazole-5-carboxylic acid
CID 171794568
tert-butyl N-[(3R)-1-(3-cyano-2-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 168826976
tert-butyl N-[1-[(7-bromo-1-benzothiophen-3-yl)sulfonyl]piperidin-4-yl]carbamate
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tert-butyl N-[1-(7-bromo-1-methylindol-3-yl)sulfonylpiperidin-4-yl]carbamate
CID 176668297

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]carbamate (CID 55736897) is tert-butyl N-[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(S(=O)(=O)c2ccccc2C#N)CC1.
What is the InChIKey of tert-butyl N-[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]carbamate?
The InChIKey is BGGIBFAMPWCCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S/c1-17(2,3)24-16(21)19-14-8-10-20(11-9-14)25(22,23)15-7-5-4-6-13(15)12-18/h4-7,14H,8-11H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]carbamate?
tert-butyl N-[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]carbamate has a molecular weight of 365.46 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]carbamate is sourced from PubChem (CID 55736897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).