1-[2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]ethyl]piperazine

C15H29N3O2S — CID 114460472

IUPAC1-[2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]ethyl]piperazine
SMILESCC(C)(C)C1=CCN(S(=O)(=O)CCN2CCNCC2)CC1
InChIInChI=1S/C15H29N3O2S/c1-15(2,3)14-4-8-18(9-5-14)21(19,20)13-12-17-10-6-16-7-11-17/h4,16H,5-13H2,1-3H3
InChIKeyGXWSLKCYSQKAQO-UHFFFAOYSA-N
MW315.48 g/mol
LogP0.90
Rot. Bonds4

About 1-[2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]ethyl]piperazine

1-[2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]ethyl]piperazine (PubChem CID 114460472) has the molecular formula C15H29N3O2S and a molecular weight of 315.48 g/mol. Its IUPAC name is 1-[2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]ethyl]piperazine.

Molecular Properties

Compound Name1-[2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]ethyl]piperazine
PubChem CID114460472
Molecular FormulaC15H29N3O2S
Molecular Weight315.48 g/mol
Exact Mass315.20
IUPAC Name1-[2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]ethyl]piperazine
SMILESCC(C)(C)C1=CCN(S(=O)(=O)CCN2CCNCC2)CC1
InChIInChI=1S/C15H29N3O2S/c1-15(2,3)14-4-8-18(9-5-14)21(19,20)13-12-17-10-6-16-7-11-17/h4,16H,5-13H2,1-3H3
InChIKeyGXWSLKCYSQKAQO-UHFFFAOYSA-N
XLogP0.90
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.48
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-1-(piperidin-4-ylmethylsulfonyl)-3,6-dihydro-2H-pyridine
CID 114460469
3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-N-ethylpropan-1-amine
CID 114461001
1-(2-piperazin-1-ylethylsulfonyl)azepane
CID 54974083
1-(2-piperazin-1-ylethylsulfonyl)pyrrolidine-3,4-diol
CID 106670197
1-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperazine
CID 114490303
[4-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine
CID 114460479
N,N-dimethyl-1-(2-piperazin-1-ylethylsulfonyl)pyrrolidin-3-amine
CID 63542029
2-piperazin-1-ylethanesulfonamide
CID 54595802
2-piperazin-1-ylethanesulfonamide;hydrochloride
CID 86611202
5-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophen-3-amine
CID 114459728
2-[5-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophen-2-yl]ethanol
CID 114460980
1-[2-(2-methylpyrrolidin-1-yl)sulfonylethyl]piperazine
CID 54972040

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]ethyl]piperazine?
The IUPAC name of 1-[2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]ethyl]piperazine (CID 114460472) is 1-[2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]ethyl]piperazine.
What is the SMILES notation for 1-[2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]ethyl]piperazine?
The canonical SMILES for 1-[2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]ethyl]piperazine is CC(C)(C)C1=CCN(S(=O)(=O)CCN2CCNCC2)CC1.
What is the InChIKey of 1-[2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]ethyl]piperazine?
The InChIKey is GXWSLKCYSQKAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O2S/c1-15(2,3)14-4-8-18(9-5-14)21(19,20)13-12-17-10-6-16-7-11-17/h4,16H,5-13H2,1-3H3.
What are the key properties of 1-[2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]ethyl]piperazine?
1-[2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]ethyl]piperazine has a molecular weight of 315.48 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]ethyl]piperazine is sourced from PubChem (CID 114460472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).