[5-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]thiophen-2-yl]methanamine

C13H20BrN3O2S2 — CID 79166086

IUPAC[5-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]thiophen-2-yl]methanamine
SMILESCN1C2CCC1CN(S(=O)(=O)c1cc(CN)sc1Br)CC2
InChIInChI=1S/C13H20BrN3O2S2/c1-16-9-2-3-10(16)8-17(5-4-9)21(18,19)12-6-11(7-15)20-13(12)14/h6,9-10H,2-5,7-8,15H2,1H3
InChIKeyYBLIQMNHCGKUOW-UHFFFAOYSA-N
MW394.36 g/mol
LogP1.83
Rot. Bonds3

About [5-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]thiophen-2-yl]methanamine

[5-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]thiophen-2-yl]methanamine (PubChem CID 79166086) has the molecular formula C13H20BrN3O2S2 and a molecular weight of 394.36 g/mol. Its IUPAC name is [5-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]thiophen-2-yl]methanamine.

Molecular Properties

Compound Name[5-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]thiophen-2-yl]methanamine
PubChem CID79166086
Molecular FormulaC13H20BrN3O2S2
Molecular Weight394.36 g/mol
Exact Mass393.02
IUPAC Name[5-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]thiophen-2-yl]methanamine
SMILESCN1C2CCC1CN(S(=O)(=O)c1cc(CN)sc1Br)CC2
InChIInChI=1S/C13H20BrN3O2S2/c1-16-9-2-3-10(16)8-17(5-4-9)21(18,19)12-6-11(7-15)20-13(12)14/h6,9-10H,2-5,7-8,15H2,1H3
InChIKeyYBLIQMNHCGKUOW-UHFFFAOYSA-N
XLogP1.83
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.36
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline
CID 79166020
3-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline
CID 79166014
5-(aminomethyl)-2-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]thiophene-3-sulfonamide
CID 106082684
4-(3-aminopyrrolidin-1-yl)sulfonyl-5-bromothiophene-2-carboxylic acid
CID 55029547
2-[2-bromo-5-(chloromethyl)thiophen-3-yl]sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79920402
1-(2,5-dibromothiophen-3-yl)sulfonyl-3-ethylpiperidin-4-amine
CID 81458578
4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline
CID 79175051
5-(aminomethyl)-2-bromo-N-(1-cyclopropylethyl)thiophene-3-sulfonamide
CID 114134381
N-methyl-2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline
CID 79165858
N-[[5-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophen-2-yl]methyl]ethanamine
CID 66372086
5-(aminomethyl)-2-bromo-N-(1-cyclobutylethyl)thiophene-3-sulfonamide
CID 106084947
2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]propan-1-amine
CID 79175365

Frequently Asked Questions

What is the IUPAC name of [5-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]thiophen-2-yl]methanamine?
The IUPAC name of [5-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]thiophen-2-yl]methanamine (CID 79166086) is [5-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]thiophen-2-yl]methanamine.
What is the SMILES notation for [5-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]thiophen-2-yl]methanamine?
The canonical SMILES for [5-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]thiophen-2-yl]methanamine is CN1C2CCC1CN(S(=O)(=O)c1cc(CN)sc1Br)CC2.
What is the InChIKey of [5-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]thiophen-2-yl]methanamine?
The InChIKey is YBLIQMNHCGKUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O2S2/c1-16-9-2-3-10(16)8-17(5-4-9)21(18,19)12-6-11(7-15)20-13(12)14/h6,9-10H,2-5,7-8,15H2,1H3.
What are the key properties of [5-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]thiophen-2-yl]methanamine?
[5-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]thiophen-2-yl]methanamine has a molecular weight of 394.36 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]thiophen-2-yl]methanamine is sourced from PubChem (CID 79166086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).