1-[5-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophen-2-yl]-N-methylmethanamine

C12H17BrN2O3S2 — CID 66371683

IUPAC1-[5-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophen-2-yl]-N-methylmethanamine
SMILESCNCc1cc(S(=O)(=O)N2CC3CCC(C2)O3)c(Br)s1
InChIInChI=1S/C12H17BrN2O3S2/c1-14-5-10-4-11(12(13)19-10)20(16,17)15-6-8-2-3-9(7-15)18-8/h4,8-9,14H,2-3,5-7H2,1H3
InChIKeyJYMORGWGDGTVMM-UHFFFAOYSA-N
MW381.32 g/mol
LogP1.78
Rot. Bonds4

About 1-[5-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophen-2-yl]-N-methylmethanamine

1-[5-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophen-2-yl]-N-methylmethanamine (PubChem CID 66371683) has the molecular formula C12H17BrN2O3S2 and a molecular weight of 381.32 g/mol. Its IUPAC name is 1-[5-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophen-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophen-2-yl]-N-methylmethanamine
PubChem CID66371683
Molecular FormulaC12H17BrN2O3S2
Molecular Weight381.32 g/mol
Exact Mass379.99
IUPAC Name1-[5-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophen-2-yl]-N-methylmethanamine
SMILESCNCc1cc(S(=O)(=O)N2CC3CCC(C2)O3)c(Br)s1
InChIInChI=1S/C12H17BrN2O3S2/c1-14-5-10-4-11(12(13)19-10)20(16,17)15-6-8-2-3-9(7-15)18-8/h4,8-9,14H,2-3,5-7H2,1H3
InChIKeyJYMORGWGDGTVMM-UHFFFAOYSA-N
XLogP1.78
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.32
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophen-2-yl]methyl]ethanamine
CID 66372086
1-[5-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylthiophen-2-yl]-N-methylmethanamine
CID 103541579
1-[5-bromo-4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)thiophen-2-yl]-N-methylmethanamine
CID 114413955
N-methyl-1-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophen-2-yl]methanamine
CID 66371904
1-[1-(2,5-dibromothiophen-3-yl)sulfonylpiperidin-4-yl]-N-methylmethanamine
CID 63248513
5-bromo-N-methyl-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)pyridin-2-amine
CID 66370317
5-bromo-N-ethyl-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)pyridin-2-amine
CID 66370127
2-bromo-N-[2-[cyclopropyl(methyl)amino]ethyl]-5-(methylaminomethyl)thiophene-3-sulfonamide
CID 106062831
[3-bromo-4-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenyl]methanol
CID 81480778
2-bromo-N-(1-methoxypentan-2-yl)-5-(methylaminomethyl)thiophene-3-sulfonamide
CID 106068580
2-bromo-N-(2,2-dimethylcyclopentyl)-5-(methylaminomethyl)thiophene-3-sulfonamide
CID 106071109
[5-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)furan-2-yl]methanol
CID 66371324

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophen-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophen-2-yl]-N-methylmethanamine (CID 66371683) is 1-[5-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophen-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophen-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophen-2-yl]-N-methylmethanamine is CNCc1cc(S(=O)(=O)N2CC3CCC(C2)O3)c(Br)s1.
What is the InChIKey of 1-[5-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophen-2-yl]-N-methylmethanamine?
The InChIKey is JYMORGWGDGTVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3S2/c1-14-5-10-4-11(12(13)19-10)20(16,17)15-6-8-2-3-9(7-15)18-8/h4,8-9,14H,2-3,5-7H2,1H3.
What are the key properties of 1-[5-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophen-2-yl]-N-methylmethanamine?
1-[5-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophen-2-yl]-N-methylmethanamine has a molecular weight of 381.32 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophen-2-yl]-N-methylmethanamine is sourced from PubChem (CID 66371683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).