2-(4-bromo-5-chlorothiophen-2-yl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine

C11H17BrClN3O2S2 — CID 102839158

IUPAC2-(4-bromo-5-chlorothiophen-2-yl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine
SMILESCS(=O)(=O)N1CCN(C(CN)c2cc(Br)c(Cl)s2)CC1
InChIInChI=1S/C11H17BrClN3O2S2/c1-20(17,18)16-4-2-15(3-5-16)9(7-14)10-6-8(12)11(13)19-10/h6,9H,2-5,7,14H2,1H3
InChIKeyKPIFQKWKJXRESE-UHFFFAOYSA-N
MW402.77 g/mol
LogP1.74
Rot. Bonds4

About 2-(4-bromo-5-chlorothiophen-2-yl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine

2-(4-bromo-5-chlorothiophen-2-yl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine (PubChem CID 102839158) has the molecular formula C11H17BrClN3O2S2 and a molecular weight of 402.77 g/mol. Its IUPAC name is 2-(4-bromo-5-chlorothiophen-2-yl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine.

Molecular Properties

Compound Name2-(4-bromo-5-chlorothiophen-2-yl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine
PubChem CID102839158
Molecular FormulaC11H17BrClN3O2S2
Molecular Weight402.77 g/mol
Exact Mass400.96
IUPAC Name2-(4-bromo-5-chlorothiophen-2-yl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine
SMILESCS(=O)(=O)N1CCN(C(CN)c2cc(Br)c(Cl)s2)CC1
InChIInChI=1S/C11H17BrClN3O2S2/c1-20(17,18)16-4-2-15(3-5-16)9(7-14)10-6-8(12)11(13)19-10/h6,9H,2-5,7,14H2,1H3
InChIKeyKPIFQKWKJXRESE-UHFFFAOYSA-N
XLogP1.74
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.77
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-bromo-5-chlorothiophen-2-yl)-2-(4-methylpiperazin-1-yl)ethanamine
CID 102838072
2-(4-bromo-5-chlorothiophen-2-yl)-2-(4-ethyl-4-methylpiperidin-1-yl)ethanamine
CID 102839181
2-(4-bromo-5-chlorothiophen-2-yl)-2-(4-propylpiperidin-1-yl)ethanamine
CID 102839070
2-(4-bromo-5-chlorothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
CID 107454245
2-(4-bromo-5-chlorothiophen-2-yl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanamine
CID 102839252
2-(4-bromo-5-chlorothiophen-2-yl)-2-(2,2,6,6-tetramethylmorpholin-4-yl)ethanamine
CID 102840074
2-(4-bromo-5-chlorothiophen-2-yl)-2-(3-methylpiperidin-1-yl)ethanamine
CID 102838082
2-(4-bromo-5-chlorothiophen-2-yl)-2-(3,3-diethylpyrrolidin-1-yl)ethanamine
CID 102839732
2-(4-bromo-5-chlorothiophen-2-yl)-2-(2-methylpyrrolidin-1-yl)ethanamine
CID 102838519
2-(4-butan-2-ylpiperazin-1-yl)-2-(4,5-dibromothiophen-2-yl)ethanamine
CID 102839099
2-(4-bromo-5-chlorothiophen-2-yl)-2-[3-(methoxymethyl)piperidin-1-yl]ethanamine
CID 106586432
2-(4,5-dibromothiophen-2-yl)-2-piperidin-1-ylethanamine
CID 102838136

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-chlorothiophen-2-yl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine?
The IUPAC name of 2-(4-bromo-5-chlorothiophen-2-yl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine (CID 102839158) is 2-(4-bromo-5-chlorothiophen-2-yl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine.
What is the SMILES notation for 2-(4-bromo-5-chlorothiophen-2-yl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine?
The canonical SMILES for 2-(4-bromo-5-chlorothiophen-2-yl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine is CS(=O)(=O)N1CCN(C(CN)c2cc(Br)c(Cl)s2)CC1.
What is the InChIKey of 2-(4-bromo-5-chlorothiophen-2-yl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine?
The InChIKey is KPIFQKWKJXRESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrClN3O2S2/c1-20(17,18)16-4-2-15(3-5-16)9(7-14)10-6-8(12)11(13)19-10/h6,9H,2-5,7,14H2,1H3.
What are the key properties of 2-(4-bromo-5-chlorothiophen-2-yl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine?
2-(4-bromo-5-chlorothiophen-2-yl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine has a molecular weight of 402.77 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-chlorothiophen-2-yl)-2-(4-methylsulfonylpiperazin-1-yl)ethanamine is sourced from PubChem (CID 102839158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).