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

C13H19BrN2O3S2 — CID 66372086

IUPACN-[[5-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophen-2-yl]methyl]ethanamine
SMILESCCNCc1cc(S(=O)(=O)N2CC3CCC(C2)O3)c(Br)s1
InChIInChI=1S/C13H19BrN2O3S2/c1-2-15-6-11-5-12(13(14)20-11)21(17,18)16-7-9-3-4-10(8-16)19-9/h5,9-10,15H,2-4,6-8H2,1H3
InChIKeyCNVYZDPVFKGKLF-UHFFFAOYSA-N
MW395.34 g/mol
LogP2.17
Rot. Bonds5

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

N-[[5-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophen-2-yl]methyl]ethanamine (PubChem CID 66372086) has the molecular formula C13H19BrN2O3S2 and a molecular weight of 395.34 g/mol. Its IUPAC name is N-[[5-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophen-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophen-2-yl]methyl]ethanamine
PubChem CID66372086
Molecular FormulaC13H19BrN2O3S2
Molecular Weight395.34 g/mol
Exact Mass394.00
IUPAC NameN-[[5-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophen-2-yl]methyl]ethanamine
SMILESCCNCc1cc(S(=O)(=O)N2CC3CCC(C2)O3)c(Br)s1
InChIInChI=1S/C13H19BrN2O3S2/c1-2-15-6-11-5-12(13(14)20-11)21(17,18)16-7-9-3-4-10(8-16)19-9/h5,9-10,15H,2-4,6-8H2,1H3
InChIKeyCNVYZDPVFKGKLF-UHFFFAOYSA-N
XLogP2.17
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[5-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophen-2-yl]methyl]ethanamine with MolForge

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Related Compounds

1-[5-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophen-2-yl]-N-methylmethanamine
CID 66371683
1-[5-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylthiophen-2-yl]-N-methylmethanamine
CID 103541579
2-bromo-5-(ethylaminomethyl)-N-(oxan-4-ylmethyl)thiophene-3-sulfonamide
CID 106063014
5-bromo-N-ethyl-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)pyridin-2-amine
CID 66370127
[3-bromo-4-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenyl]methanol
CID 81480778
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
2-bromo-N-(2,2-dimethylcyclopentyl)-5-(ethylaminomethyl)thiophene-3-sulfonamide
CID 106071064
N-[[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophen-2-yl]methyl]propan-1-amine
CID 66372289
[5-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)furan-2-yl]methanol
CID 66371324
N-[[5-bromo-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophen-2-yl]methyl]propan-1-amine
CID 114414223
2-bromo-N-[1-(dimethylamino)propan-2-yl]-5-(ethylaminomethyl)thiophene-3-sulfonamide
CID 106074422

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophen-2-yl]methyl]ethanamine?
The IUPAC name of N-[[5-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophen-2-yl]methyl]ethanamine (CID 66372086) is N-[[5-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophen-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophen-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophen-2-yl]methyl]ethanamine is CCNCc1cc(S(=O)(=O)N2CC3CCC(C2)O3)c(Br)s1.
What is the InChIKey of N-[[5-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophen-2-yl]methyl]ethanamine?
The InChIKey is CNVYZDPVFKGKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3S2/c1-2-15-6-11-5-12(13(14)20-11)21(17,18)16-7-9-3-4-10(8-16)19-9/h5,9-10,15H,2-4,6-8H2,1H3.
What are the key properties of N-[[5-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophen-2-yl]methyl]ethanamine?
N-[[5-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophen-2-yl]methyl]ethanamine has a molecular weight of 395.34 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophen-2-yl]methyl]ethanamine is sourced from PubChem (CID 66372086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).