6-(5-chloro-1-methylimidazol-4-yl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

C14H22ClN3O2S — CID 60745905

IUPAC6-(5-chloro-1-methylimidazol-4-yl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
SMILESCn1cnc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)c1Cl
InChIInChI=1S/C14H22ClN3O2S/c1-13(2)5-10-6-14(3,7-13)8-18(10)21(19,20)12-11(15)17(4)9-16-12/h9-10H,5-8H2,1-4H3
InChIKeyPGGHDLBWRVOKFD-UHFFFAOYSA-N
MW331.87 g/mol
LogP2.66
Rot. Bonds2

About 6-(5-chloro-1-methylimidazol-4-yl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

6-(5-chloro-1-methylimidazol-4-yl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane (PubChem CID 60745905) has the molecular formula C14H22ClN3O2S and a molecular weight of 331.87 g/mol. Its IUPAC name is 6-(5-chloro-1-methylimidazol-4-yl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name6-(5-chloro-1-methylimidazol-4-yl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
PubChem CID60745905
Molecular FormulaC14H22ClN3O2S
Molecular Weight331.87 g/mol
Exact Mass331.11
IUPAC Name6-(5-chloro-1-methylimidazol-4-yl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
SMILESCn1cnc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)c1Cl
InChIInChI=1S/C14H22ClN3O2S/c1-13(2)5-10-6-14(3,7-13)8-18(10)21(19,20)12-11(15)17(4)9-16-12/h9-10H,5-8H2,1-4H3
InChIKeyPGGHDLBWRVOKFD-UHFFFAOYSA-N
XLogP2.66
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-1-methylimidazol-4-yl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
The IUPAC name of 6-(5-chloro-1-methylimidazol-4-yl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane (CID 60745905) is 6-(5-chloro-1-methylimidazol-4-yl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane.
What is the SMILES notation for 6-(5-chloro-1-methylimidazol-4-yl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
The canonical SMILES for 6-(5-chloro-1-methylimidazol-4-yl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane is Cn1cnc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)c1Cl.
What is the InChIKey of 6-(5-chloro-1-methylimidazol-4-yl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
The InChIKey is PGGHDLBWRVOKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2S/c1-13(2)5-10-6-14(3,7-13)8-18(10)21(19,20)12-11(15)17(4)9-16-12/h9-10H,5-8H2,1-4H3.
What are the key properties of 6-(5-chloro-1-methylimidazol-4-yl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
6-(5-chloro-1-methylimidazol-4-yl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane has a molecular weight of 331.87 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-1-methylimidazol-4-yl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane is sourced from PubChem (CID 60745905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).