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

C28H33N3O4S — CID 102541430

IUPACtert-butyl N-[3-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-pyridinyl]-N-phenylcarbamate
SMILESCc1ccc(S(=O)(=O)N2CCCCC2c2cccnc2N(C(=O)OC(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C28H33N3O4S/c1-21-15-17-23(18-16-21)36(33,34)30-20-9-8-14-25(30)24-13-10-19-29-26(24)31(22-11-6-5-7-12-22)27(32)35-28(2,3)4/h5-7,10-13,15-19,25H,8-9,14,20H2,1-4H3
InChIKeyQEKCDCACUJKIBY-UHFFFAOYSA-N
MW507.66 g/mol
LogP6.38
Rot. Bonds5

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

tert-butyl N-[3-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-pyridinyl]-N-phenylcarbamate (PubChem CID 102541430) has the molecular formula C28H33N3O4S and a molecular weight of 507.66 g/mol. Its IUPAC name is tert-butyl N-[3-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-pyridinyl]-N-phenylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-pyridinyl]-N-phenylcarbamate
PubChem CID102541430
Molecular FormulaC28H33N3O4S
Molecular Weight507.66 g/mol
Exact Mass507.22
IUPAC Nametert-butyl N-[3-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-pyridinyl]-N-phenylcarbamate
SMILESCc1ccc(S(=O)(=O)N2CCCCC2c2cccnc2N(C(=O)OC(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C28H33N3O4S/c1-21-15-17-23(18-16-21)36(33,34)30-20-9-8-14-25(30)24-13-10-19-29-26(24)31(22-11-6-5-7-12-22)27(32)35-28(2,3)4/h5-7,10-13,15-19,25H,8-9,14,20H2,1-4H3
InChIKeyQEKCDCACUJKIBY-UHFFFAOYSA-N
XLogP6.38
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.66
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-ethyl-N-[3-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-pyridinyl]carbamate
CID 102540918
tert-butyl 2-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-pyridinyl]piperidine-1-carboxylate
CID 102541425
2-ethoxy-3-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]pyridine
CID 102539403
(2S)-2-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 124500797
2-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylazepane
CID 53096111
tert-butyl N-[3-(1-methylpiperidin-2-yl)-2-pyridinyl]-N-propan-2-ylcarbamate
CID 102540970
(2R)-2-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 51856371
tert-butyl N-propan-2-yl-N-[3-(1-propan-2-ylpiperidin-2-yl)-2-pyridinyl]carbamate
CID 102540973
tert-butyl N-butyl-N-[5-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-pyridinyl]carbamate
CID 102541014
(2R)-2-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 124500770
(2R)-2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 51856499
2-ethylsulfanyl-3-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]pyridine
CID 102542110

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-pyridinyl]-N-phenylcarbamate?
The IUPAC name of tert-butyl N-[3-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-pyridinyl]-N-phenylcarbamate (CID 102541430) is tert-butyl N-[3-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-pyridinyl]-N-phenylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-pyridinyl]-N-phenylcarbamate?
The canonical SMILES for tert-butyl N-[3-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-pyridinyl]-N-phenylcarbamate is Cc1ccc(S(=O)(=O)N2CCCCC2c2cccnc2N(C(=O)OC(C)(C)C)c2ccccc2)cc1.
What is the InChIKey of tert-butyl N-[3-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-pyridinyl]-N-phenylcarbamate?
The InChIKey is QEKCDCACUJKIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4S/c1-21-15-17-23(18-16-21)36(33,34)30-20-9-8-14-25(30)24-13-10-19-29-26(24)31(22-11-6-5-7-12-22)27(32)35-28(2,3)4/h5-7,10-13,15-19,25H,8-9,14,20H2,1-4H3.
What are the key properties of tert-butyl N-[3-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-pyridinyl]-N-phenylcarbamate?
tert-butyl N-[3-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-pyridinyl]-N-phenylcarbamate has a molecular weight of 507.66 g/mol, XLogP of 6.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-pyridinyl]-N-phenylcarbamate is sourced from PubChem (CID 102541430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).