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

C18H25N3O4S — CID 70117212

IUPACtert-butyl N-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C18H25N3O4S/c1-18(2,3)25-17(22)20(4)15-9-11-21(12-10-15)26(23,24)16-7-5-14(13-19)6-8-16/h5-8,15H,9-12H2,1-4H3
InChIKeyJATRXCXJLACGIH-UHFFFAOYSA-N
MW379.48 g/mol
LogP2.58
Rot. Bonds3

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

tert-butyl N-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]-N-methylcarbamate (PubChem CID 70117212) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is tert-butyl N-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]-N-methylcarbamate
PubChem CID70117212
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC Nametert-butyl N-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C18H25N3O4S/c1-18(2,3)25-17(22)20(4)15-9-11-21(12-10-15)26(23,24)16-7-5-14(13-19)6-8-16/h5-8,15H,9-12H2,1-4H3
InChIKeyJATRXCXJLACGIH-UHFFFAOYSA-N
XLogP2.58
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[3-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]propyl]piperidine-1-carboxylate
CID 142200925
tert-butyl N-[(3R)-1-[(4-cyanophenyl)methylsulfonyl]piperidin-3-yl]-N-methylcarbamate
CID 97166989
[1-(4-cyanophenyl)sulfonylpiperidin-4-yl] carbamate
CID 175545584
tert-butyl 7-(4-cyanophenyl)sulfonyl-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 156856759
tert-butyl N-[1-[[6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]sulfonyl]piperidin-4-yl]-N-methylcarbamate
CID 166097309
4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzonitrile
CID 47065260
2-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]acetic acid
CID 78979719
4-[(3S,4S)-4-(dimethylamino)-3-hydroxypiperidin-1-yl]sulfonylbenzonitrile
CID 131902475
N-butan-2-yl-1-(4-cyanophenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 134006146
1-(4-tert-butylphenyl)sulfonyl-N-(4-cyanophenyl)piperidine-4-carboxamide
CID 26289870
4-[3-(diethylamino)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 63513521
1-(4-cyanophenyl)sulfonyl-N-propan-2-ylpiperidine-4-carboxamide
CID 26273466

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]-N-methylcarbamate (CID 70117212) is tert-butyl N-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1.
What is the InChIKey of tert-butyl N-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]-N-methylcarbamate?
The InChIKey is JATRXCXJLACGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-18(2,3)25-17(22)20(4)15-9-11-21(12-10-15)26(23,24)16-7-5-14(13-19)6-8-16/h5-8,15H,9-12H2,1-4H3.
What are the key properties of tert-butyl N-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]-N-methylcarbamate?
tert-butyl N-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]-N-methylcarbamate has a molecular weight of 379.48 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 70117212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).