1-(5-bromothiophen-2-yl)sulfonyl-4-[2-(3-methylphenoxy)ethyl]piperazine

C17H21BrN2O3S2 — CID 38799381

IUPAC1-(5-bromothiophen-2-yl)sulfonyl-4-[2-(3-methylphenoxy)ethyl]piperazine
SMILESCc1cccc(OCCN2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)c1
InChIInChI=1S/C17H21BrN2O3S2/c1-14-3-2-4-15(13-14)23-12-11-19-7-9-20(10-8-19)25(21,22)17-6-5-16(18)24-17/h2-6,13H,7-12H2,1H3
InChIKeyWNRNCEOSFSTCEE-UHFFFAOYSA-N
MW445.40 g/mol
LogP3.20
Rot. Bonds6

About 1-(5-bromothiophen-2-yl)sulfonyl-4-[2-(3-methylphenoxy)ethyl]piperazine

1-(5-bromothiophen-2-yl)sulfonyl-4-[2-(3-methylphenoxy)ethyl]piperazine (PubChem CID 38799381) has the molecular formula C17H21BrN2O3S2 and a molecular weight of 445.40 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)sulfonyl-4-[2-(3-methylphenoxy)ethyl]piperazine.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)sulfonyl-4-[2-(3-methylphenoxy)ethyl]piperazine
PubChem CID38799381
Molecular FormulaC17H21BrN2O3S2
Molecular Weight445.40 g/mol
Exact Mass444.02
IUPAC Name1-(5-bromothiophen-2-yl)sulfonyl-4-[2-(3-methylphenoxy)ethyl]piperazine
SMILESCc1cccc(OCCN2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)c1
InChIInChI=1S/C17H21BrN2O3S2/c1-14-3-2-4-15(13-14)23-12-11-19-7-9-20(10-8-19)25(21,22)17-6-5-16(18)24-17/h2-6,13H,7-12H2,1H3
InChIKeyWNRNCEOSFSTCEE-UHFFFAOYSA-N
XLogP3.20
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-bromothiophen-2-yl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazine
CID 22208036
1-(5-chlorothiophen-2-yl)sulfonyl-4-(2-phenoxyethyl)piperazine
CID 45029631
1-(2,4-difluorophenyl)sulfonyl-4-[3-(3-methylphenoxy)propyl]piperazine
CID 8771570
1-(5-bromothiophen-2-yl)sulfonyl-4-ethylsulfonylpiperazine
CID 6470800
[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]-phenylmethanone
CID 110638188
N-[2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]ethyl]acetamide
CID 8685029
1-(5-bromothiophen-2-yl)sulfonyl-4-(2-pyrazol-1-ylethyl)piperazine
CID 121094990
N-[2-(3-methylphenoxy)ethyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 31916016
ethane;4-[2-(3-methylphenoxy)ethyl]morpholine
CID 143019407
1-[2-(2-methylphenoxy)ethyl]-4-(3-methylphenyl)sulfonylpiperazine
CID 110638281
1-[2-(3-methylphenoxy)ethyl]pyrrolidine-3-sulfonamide
CID 154739482
2-[4-[2-(3,5-dimethylphenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
CID 8559446

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-4-[2-(3-methylphenoxy)ethyl]piperazine?
The IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-4-[2-(3-methylphenoxy)ethyl]piperazine (CID 38799381) is 1-(5-bromothiophen-2-yl)sulfonyl-4-[2-(3-methylphenoxy)ethyl]piperazine.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)sulfonyl-4-[2-(3-methylphenoxy)ethyl]piperazine?
The canonical SMILES for 1-(5-bromothiophen-2-yl)sulfonyl-4-[2-(3-methylphenoxy)ethyl]piperazine is Cc1cccc(OCCN2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)c1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)sulfonyl-4-[2-(3-methylphenoxy)ethyl]piperazine?
The InChIKey is WNRNCEOSFSTCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O3S2/c1-14-3-2-4-15(13-14)23-12-11-19-7-9-20(10-8-19)25(21,22)17-6-5-16(18)24-17/h2-6,13H,7-12H2,1H3.
What are the key properties of 1-(5-bromothiophen-2-yl)sulfonyl-4-[2-(3-methylphenoxy)ethyl]piperazine?
1-(5-bromothiophen-2-yl)sulfonyl-4-[2-(3-methylphenoxy)ethyl]piperazine has a molecular weight of 445.40 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)sulfonyl-4-[2-(3-methylphenoxy)ethyl]piperazine is sourced from PubChem (CID 38799381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).