N-[[1-(3-bromothiophen-2-yl)sulfonylpiperidin-3-yl]methyl]ethanamine

C12H19BrN2O2S2 — CID 55258588

IUPACN-[[1-(3-bromothiophen-2-yl)sulfonylpiperidin-3-yl]methyl]ethanamine
SMILESCCNCC1CCCN(S(=O)(=O)c2sccc2Br)C1
InChIInChI=1S/C12H19BrN2O2S2/c1-2-14-8-10-4-3-6-15(9-10)19(16,17)12-11(13)5-7-18-12/h5,7,10,14H,2-4,6,8-9H2,1H3
InChIKeyUXLMLNOOCLJQGZ-UHFFFAOYSA-N
MW367.33 g/mol
LogP2.52
Rot. Bonds5

About N-[[1-(3-bromothiophen-2-yl)sulfonylpiperidin-3-yl]methyl]ethanamine

N-[[1-(3-bromothiophen-2-yl)sulfonylpiperidin-3-yl]methyl]ethanamine (PubChem CID 55258588) has the molecular formula C12H19BrN2O2S2 and a molecular weight of 367.33 g/mol. Its IUPAC name is N-[[1-(3-bromothiophen-2-yl)sulfonylpiperidin-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-(3-bromothiophen-2-yl)sulfonylpiperidin-3-yl]methyl]ethanamine
PubChem CID55258588
Molecular FormulaC12H19BrN2O2S2
Molecular Weight367.33 g/mol
Exact Mass366.01
IUPAC NameN-[[1-(3-bromothiophen-2-yl)sulfonylpiperidin-3-yl]methyl]ethanamine
SMILESCCNCC1CCCN(S(=O)(=O)c2sccc2Br)C1
InChIInChI=1S/C12H19BrN2O2S2/c1-2-14-8-10-4-3-6-15(9-10)19(16,17)12-11(13)5-7-18-12/h5,7,10,14H,2-4,6,8-9H2,1H3
InChIKeyUXLMLNOOCLJQGZ-UHFFFAOYSA-N
XLogP2.52
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(bromomethyl)-1-(3-bromothiophen-2-yl)sulfonylpiperidine
CID 80673187
(3R)-1-(3-bromothiophen-2-yl)sulfonylpiperidine-3-carboxylic acid
CID 81120170
1-(3-bromothiophen-2-yl)sulfonyl-N-methylpyrrolidin-3-amine
CID 115300299
1-[(3R)-1-(3-methoxythiophen-2-yl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 124688256
(3S)-1-(3-bromothiophen-2-yl)sulfonylpyrrolidin-3-amine
CID 115302272
(3R)-1-(3-bromothiophen-2-yl)sulfonylpyrrolidin-3-ol
CID 66291405
N-[[1-(2-fluorophenyl)sulfonylpiperidin-3-yl]methyl]ethanamine
CID 63879448
1-(3-bromothiophen-2-yl)sulfonyl-4-methylpiperidin-3-ol
CID 103896811
1-(3-bromothiophen-2-yl)sulfonylpiperidine
CID 61072332
N-[[1-(2,4-difluorophenyl)sulfonylpiperidin-3-yl]methyl]ethanamine
CID 63879108
1-(3-bromothiophen-2-yl)sulfonylpyrrolidine-3,4-diol
CID 106672713
4-(3-bromothiophen-2-yl)sulfonyl-2-ethyl-1-methylpiperazine
CID 63614932

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-bromothiophen-2-yl)sulfonylpiperidin-3-yl]methyl]ethanamine?
The IUPAC name of N-[[1-(3-bromothiophen-2-yl)sulfonylpiperidin-3-yl]methyl]ethanamine (CID 55258588) is N-[[1-(3-bromothiophen-2-yl)sulfonylpiperidin-3-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-(3-bromothiophen-2-yl)sulfonylpiperidin-3-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-(3-bromothiophen-2-yl)sulfonylpiperidin-3-yl]methyl]ethanamine is CCNCC1CCCN(S(=O)(=O)c2sccc2Br)C1.
What is the InChIKey of N-[[1-(3-bromothiophen-2-yl)sulfonylpiperidin-3-yl]methyl]ethanamine?
The InChIKey is UXLMLNOOCLJQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O2S2/c1-2-14-8-10-4-3-6-15(9-10)19(16,17)12-11(13)5-7-18-12/h5,7,10,14H,2-4,6,8-9H2,1H3.
What are the key properties of N-[[1-(3-bromothiophen-2-yl)sulfonylpiperidin-3-yl]methyl]ethanamine?
N-[[1-(3-bromothiophen-2-yl)sulfonylpiperidin-3-yl]methyl]ethanamine has a molecular weight of 367.33 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-bromothiophen-2-yl)sulfonylpiperidin-3-yl]methyl]ethanamine is sourced from PubChem (CID 55258588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).