2-(5-chlorothiophen-2-yl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine

C13H21ClN2O2S2 — CID 106046270

IUPAC2-(5-chlorothiophen-2-yl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine
SMILESCS(=O)(=O)N1CCCC(CNCCc2ccc(Cl)s2)C1
InChIInChI=1S/C13H21ClN2O2S2/c1-20(17,18)16-8-2-3-11(10-16)9-15-7-6-12-4-5-13(14)19-12/h4-5,11,15H,2-3,6-10H2,1H3
InChIKeyVOLNURHXYXULJX-UHFFFAOYSA-N
MW336.91 g/mol
LogP2.21
Rot. Bonds6

About 2-(5-chlorothiophen-2-yl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine

2-(5-chlorothiophen-2-yl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine (PubChem CID 106046270) has the molecular formula C13H21ClN2O2S2 and a molecular weight of 336.91 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine
PubChem CID106046270
Molecular FormulaC13H21ClN2O2S2
Molecular Weight336.91 g/mol
Exact Mass336.07
IUPAC Name2-(5-chlorothiophen-2-yl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine
SMILESCS(=O)(=O)N1CCCC(CNCCc2ccc(Cl)s2)C1
InChIInChI=1S/C13H21ClN2O2S2/c1-20(17,18)16-8-2-3-11(10-16)9-15-7-6-12-4-5-13(14)19-12/h4-5,11,15H,2-3,6-10H2,1H3
InChIKeyVOLNURHXYXULJX-UHFFFAOYSA-N
XLogP2.21
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.91
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-chlorophenyl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine
CID 79604875
2-(2-fluorophenyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine
CID 79613090
N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-1-amine
CID 63878581
N-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
CID 106399661
N-[[4-(chloromethyl)phenyl]methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine
CID 107232938
2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine
CID 103746439
N-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 79612857
N-[(4,5-dimethylthiophen-2-yl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine
CID 79609475
N-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-phenoxyethanamine
CID 79612346
N-[(5-methylfuran-2-yl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine
CID 79610199
N-[(1-methylsulfonylpiperidin-3-yl)methyl]hexan-1-amine
CID 79609727
1-(2,5-dichlorothiophen-3-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 107967700

Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine (CID 106046270) is 2-(5-chlorothiophen-2-yl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine is CS(=O)(=O)N1CCCC(CNCCc2ccc(Cl)s2)C1.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine?
The InChIKey is VOLNURHXYXULJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O2S2/c1-20(17,18)16-8-2-3-11(10-16)9-15-7-6-12-4-5-13(14)19-12/h4-5,11,15H,2-3,6-10H2,1H3.
What are the key properties of 2-(5-chlorothiophen-2-yl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine?
2-(5-chlorothiophen-2-yl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine has a molecular weight of 336.91 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine is sourced from PubChem (CID 106046270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).