tert-butyl N-ethyl-N-[3-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-pyridinyl]carbamate

C24H33N3O4S — CID 102540918

IUPACtert-butyl N-ethyl-N-[3-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-pyridinyl]carbamate
SMILESCCN(C(=O)OC(C)(C)C)c1ncccc1C1CCCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H33N3O4S/c1-6-26(23(28)31-24(3,4)5)22-20(10-9-16-25-22)21-11-7-8-17-27(21)32(29,30)19-14-12-18(2)13-15-19/h9-10,12-16,21H,6-8,11,17H2,1-5H3
InChIKeyCCVFQJJPZCQGQN-UHFFFAOYSA-N
MW459.61 g/mol
LogP5.07
Rot. Bonds5

About tert-butyl N-ethyl-N-[3-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-pyridinyl]carbamate

tert-butyl N-ethyl-N-[3-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-pyridinyl]carbamate (PubChem CID 102540918) has the molecular formula C24H33N3O4S and a molecular weight of 459.61 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[3-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[3-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-pyridinyl]carbamate
PubChem CID102540918
Molecular FormulaC24H33N3O4S
Molecular Weight459.61 g/mol
Exact Mass459.22
IUPAC Nametert-butyl N-ethyl-N-[3-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-pyridinyl]carbamate
SMILESCCN(C(=O)OC(C)(C)C)c1ncccc1C1CCCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H33N3O4S/c1-6-26(23(28)31-24(3,4)5)22-20(10-9-16-25-22)21-11-7-8-17-27(21)32(29,30)19-14-12-18(2)13-15-19/h9-10,12-16,21H,6-8,11,17H2,1-5H3
InChIKeyCCVFQJJPZCQGQN-UHFFFAOYSA-N
XLogP5.07
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.61
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-pyridinyl]-N-phenylcarbamate
CID 102541430
2-ethoxy-3-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]pyridine
CID 102539403
tert-butyl N-[3-(1-ethylpiperidin-2-yl)-2-pyridinyl]-N-propylcarbamate
CID 102540875
tert-butyl N-butyl-N-[5-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-pyridinyl]carbamate
CID 102541014
2-ethylsulfanyl-3-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]pyridine
CID 102542110
tert-butyl N-[3-(1-methylpiperidin-2-yl)-2-pyridinyl]-N-propan-2-ylcarbamate
CID 102540970
tert-butyl N-[3-(1-butylpiperidin-2-yl)-2-pyridinyl]-N-methylcarbamate
CID 102540751
(2S)-2-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 124500797
tert-butyl N-propan-2-yl-N-[3-(1-propan-2-ylpiperidin-2-yl)-2-pyridinyl]carbamate
CID 102540973
2-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylazepane
CID 53096111
tert-butyl 2-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-pyridinyl]piperidine-1-carboxylate
CID 102541425
(2R)-2-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 51856371

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[3-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-ethyl-N-[3-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-pyridinyl]carbamate (CID 102540918) is tert-butyl N-ethyl-N-[3-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-ethyl-N-[3-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-ethyl-N-[3-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-pyridinyl]carbamate is CCN(C(=O)OC(C)(C)C)c1ncccc1C1CCCCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of tert-butyl N-ethyl-N-[3-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-pyridinyl]carbamate?
The InChIKey is CCVFQJJPZCQGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4S/c1-6-26(23(28)31-24(3,4)5)22-20(10-9-16-25-22)21-11-7-8-17-27(21)32(29,30)19-14-12-18(2)13-15-19/h9-10,12-16,21H,6-8,11,17H2,1-5H3.
What are the key properties of tert-butyl N-ethyl-N-[3-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-pyridinyl]carbamate?
tert-butyl N-ethyl-N-[3-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-pyridinyl]carbamate has a molecular weight of 459.61 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-[3-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 102540918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).