1-(5-bromothiophen-2-yl)sulfonyl-4-(3,4,5-trimethoxyphenyl)piperazine

C17H21BrN2O5S2 — CID 3366921

IUPAC1-(5-bromothiophen-2-yl)sulfonyl-4-(3,4,5-trimethoxyphenyl)piperazine
SMILESCOc1cc(N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc(OC)c1OC
InChIInChI=1S/C17H21BrN2O5S2/c1-23-13-10-12(11-14(24-2)17(13)25-3)19-6-8-20(9-7-19)27(21,22)16-5-4-15(18)26-16/h4-5,10-11H,6-9H2,1-3H3
InChIKeyXSMMRUUZRHAKDQ-UHFFFAOYSA-N
MW477.40 g/mol
LogP3.05
Rot. Bonds6

About 1-(5-bromothiophen-2-yl)sulfonyl-4-(3,4,5-trimethoxyphenyl)piperazine

1-(5-bromothiophen-2-yl)sulfonyl-4-(3,4,5-trimethoxyphenyl)piperazine (PubChem CID 3366921) has the molecular formula C17H21BrN2O5S2 and a molecular weight of 477.40 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)sulfonyl-4-(3,4,5-trimethoxyphenyl)piperazine.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)sulfonyl-4-(3,4,5-trimethoxyphenyl)piperazine
PubChem CID3366921
Molecular FormulaC17H21BrN2O5S2
Molecular Weight477.40 g/mol
Exact Mass476.01
IUPAC Name1-(5-bromothiophen-2-yl)sulfonyl-4-(3,4,5-trimethoxyphenyl)piperazine
SMILESCOc1cc(N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc(OC)c1OC
InChIInChI=1S/C17H21BrN2O5S2/c1-23-13-10-12(11-14(24-2)17(13)25-3)19-6-8-20(9-7-19)27(21,22)16-5-4-15(18)26-16/h4-5,10-11H,6-9H2,1-3H3
InChIKeyXSMMRUUZRHAKDQ-UHFFFAOYSA-N
XLogP3.05
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.40
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(5-bromothiophen-2-yl)sulfonyl-4-(4-fluorophenyl)piperazine
CID 2018945
4-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-6-methoxy-2-methylpyrimidine
CID 122332434
1-(5-bromothiophen-2-yl)sulfonyl-4-ethylsulfonylpiperazine
CID 6470800
1-(5-bromothiophen-2-yl)sulfonyl-4-(3-methyl-4-nitrophenyl)piperazine
CID 52673640
[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 6737075
1-(5-bromothiophen-2-yl)sulfonylazepane
CID 893724
1-(5-bromothiophen-2-yl)sulfonyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine
CID 19684961
1-(5-bromothiophen-2-yl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazine
CID 22208036
4-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703300
1-[6-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane
CID 122335073
8-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]sulfonylquinoline
CID 3758703
2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine
CID 122346739

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-4-(3,4,5-trimethoxyphenyl)piperazine?
The IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-4-(3,4,5-trimethoxyphenyl)piperazine (CID 3366921) is 1-(5-bromothiophen-2-yl)sulfonyl-4-(3,4,5-trimethoxyphenyl)piperazine.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)sulfonyl-4-(3,4,5-trimethoxyphenyl)piperazine?
The canonical SMILES for 1-(5-bromothiophen-2-yl)sulfonyl-4-(3,4,5-trimethoxyphenyl)piperazine is COc1cc(N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc(OC)c1OC.
What is the InChIKey of 1-(5-bromothiophen-2-yl)sulfonyl-4-(3,4,5-trimethoxyphenyl)piperazine?
The InChIKey is XSMMRUUZRHAKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O5S2/c1-23-13-10-12(11-14(24-2)17(13)25-3)19-6-8-20(9-7-19)27(21,22)16-5-4-15(18)26-16/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of 1-(5-bromothiophen-2-yl)sulfonyl-4-(3,4,5-trimethoxyphenyl)piperazine?
1-(5-bromothiophen-2-yl)sulfonyl-4-(3,4,5-trimethoxyphenyl)piperazine has a molecular weight of 477.40 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)sulfonyl-4-(3,4,5-trimethoxyphenyl)piperazine is sourced from PubChem (CID 3366921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).