6-(3-bromothiophen-2-yl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

C14H20BrNO2S2 — CID 61074304

IUPAC6-(3-bromothiophen-2-yl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
SMILESCC1(C)CC2CC(C)(CN2S(=O)(=O)c2sccc2Br)C1
InChIInChI=1S/C14H20BrNO2S2/c1-13(2)6-10-7-14(3,8-13)9-16(10)20(17,18)12-11(15)4-5-19-12/h4-5,10H,6-9H2,1-3H3
InChIKeyALVCTMIPNGERNO-UHFFFAOYSA-N
MW378.36 g/mol
LogP4.10
Rot. Bonds2

About 6-(3-bromothiophen-2-yl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

6-(3-bromothiophen-2-yl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane (PubChem CID 61074304) has the molecular formula C14H20BrNO2S2 and a molecular weight of 378.36 g/mol. Its IUPAC name is 6-(3-bromothiophen-2-yl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name6-(3-bromothiophen-2-yl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
PubChem CID61074304
Molecular FormulaC14H20BrNO2S2
Molecular Weight378.36 g/mol
Exact Mass377.01
IUPAC Name6-(3-bromothiophen-2-yl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
SMILESCC1(C)CC2CC(C)(CN2S(=O)(=O)c2sccc2Br)C1
InChIInChI=1S/C14H20BrNO2S2/c1-13(2)6-10-7-14(3,8-13)9-16(10)20(17,18)12-11(15)4-5-19-12/h4-5,10H,6-9H2,1-3H3
InChIKeyALVCTMIPNGERNO-UHFFFAOYSA-N
XLogP4.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-(3-bromothiophen-2-yl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane 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 6-(3-bromothiophen-2-yl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
The IUPAC name of 6-(3-bromothiophen-2-yl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane (CID 61074304) is 6-(3-bromothiophen-2-yl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane.
What is the SMILES notation for 6-(3-bromothiophen-2-yl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
The canonical SMILES for 6-(3-bromothiophen-2-yl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane is CC1(C)CC2CC(C)(CN2S(=O)(=O)c2sccc2Br)C1.
What is the InChIKey of 6-(3-bromothiophen-2-yl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
The InChIKey is ALVCTMIPNGERNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2S2/c1-13(2)6-10-7-14(3,8-13)9-16(10)20(17,18)12-11(15)4-5-19-12/h4-5,10H,6-9H2,1-3H3.
What are the key properties of 6-(3-bromothiophen-2-yl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
6-(3-bromothiophen-2-yl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane has a molecular weight of 378.36 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromothiophen-2-yl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane is sourced from PubChem (CID 61074304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).