5-(4-tert-butylpiperidin-1-yl)sulfonyl-2-chloropyrimidine

C13H20ClN3O2S — CID 62090054

IUPAC5-(4-tert-butylpiperidin-1-yl)sulfonyl-2-chloropyrimidine
SMILESCC(C)(C)C1CCN(S(=O)(=O)c2cnc(Cl)nc2)CC1
InChIInChI=1S/C13H20ClN3O2S/c1-13(2,3)10-4-6-17(7-5-10)20(18,19)11-8-15-12(14)16-9-11/h8-10H,4-7H2,1-3H3
InChIKeyJUYTWMQWPAVAPY-UHFFFAOYSA-N
MW317.84 g/mol
LogP2.58
Rot. Bonds2

About 5-(4-tert-butylpiperidin-1-yl)sulfonyl-2-chloropyrimidine

5-(4-tert-butylpiperidin-1-yl)sulfonyl-2-chloropyrimidine (PubChem CID 62090054) has the molecular formula C13H20ClN3O2S and a molecular weight of 317.84 g/mol. Its IUPAC name is 5-(4-tert-butylpiperidin-1-yl)sulfonyl-2-chloropyrimidine.

Molecular Properties

Compound Name5-(4-tert-butylpiperidin-1-yl)sulfonyl-2-chloropyrimidine
PubChem CID62090054
Molecular FormulaC13H20ClN3O2S
Molecular Weight317.84 g/mol
Exact Mass317.10
IUPAC Name5-(4-tert-butylpiperidin-1-yl)sulfonyl-2-chloropyrimidine
SMILESCC(C)(C)C1CCN(S(=O)(=O)c2cnc(Cl)nc2)CC1
InChIInChI=1S/C13H20ClN3O2S/c1-13(2,3)10-4-6-17(7-5-10)20(18,19)11-8-15-12(14)16-9-11/h8-10H,4-7H2,1-3H3
InChIKeyJUYTWMQWPAVAPY-UHFFFAOYSA-N
XLogP2.58
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-(4-tert-butylpiperidin-1-yl)sulfonyl-2-chloropyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylpiperidin-1-yl)sulfonyl-2-chloropyrimidine?
The IUPAC name of 5-(4-tert-butylpiperidin-1-yl)sulfonyl-2-chloropyrimidine (CID 62090054) is 5-(4-tert-butylpiperidin-1-yl)sulfonyl-2-chloropyrimidine.
What is the SMILES notation for 5-(4-tert-butylpiperidin-1-yl)sulfonyl-2-chloropyrimidine?
The canonical SMILES for 5-(4-tert-butylpiperidin-1-yl)sulfonyl-2-chloropyrimidine is CC(C)(C)C1CCN(S(=O)(=O)c2cnc(Cl)nc2)CC1.
What is the InChIKey of 5-(4-tert-butylpiperidin-1-yl)sulfonyl-2-chloropyrimidine?
The InChIKey is JUYTWMQWPAVAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O2S/c1-13(2,3)10-4-6-17(7-5-10)20(18,19)11-8-15-12(14)16-9-11/h8-10H,4-7H2,1-3H3.
What are the key properties of 5-(4-tert-butylpiperidin-1-yl)sulfonyl-2-chloropyrimidine?
5-(4-tert-butylpiperidin-1-yl)sulfonyl-2-chloropyrimidine has a molecular weight of 317.84 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylpiperidin-1-yl)sulfonyl-2-chloropyrimidine is sourced from PubChem (CID 62090054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).