1-(5-bromothiophen-2-yl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazine

C16H19BrN2O3S2 — CID 22208036

IUPAC1-(5-bromothiophen-2-yl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazine
SMILESCOc1cccc(CN2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)c1
InChIInChI=1S/C16H19BrN2O3S2/c1-22-14-4-2-3-13(11-14)12-18-7-9-19(10-8-18)24(20,21)16-6-5-15(17)23-16/h2-6,11H,7-10,12H2,1H3
InChIKeyQHYBZDXYOAVZDW-UHFFFAOYSA-N
MW431.38 g/mol
LogP3.03
Rot. Bonds5

About 1-(5-bromothiophen-2-yl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazine

1-(5-bromothiophen-2-yl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazine (PubChem CID 22208036) has the molecular formula C16H19BrN2O3S2 and a molecular weight of 431.38 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazine
PubChem CID22208036
Molecular FormulaC16H19BrN2O3S2
Molecular Weight431.38 g/mol
Exact Mass430.00
IUPAC Name1-(5-bromothiophen-2-yl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazine
SMILESCOc1cccc(CN2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)c1
InChIInChI=1S/C16H19BrN2O3S2/c1-22-14-4-2-3-13(11-14)12-18-7-9-19(10-8-18)24(20,21)16-6-5-15(17)23-16/h2-6,11H,7-10,12H2,1H3
InChIKeyQHYBZDXYOAVZDW-UHFFFAOYSA-N
XLogP3.03
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.38
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-bromothiophen-2-yl)sulfonyl-4-[(4-methylphenyl)methyl]piperazine
CID 9442908
1-(5-bromothiophen-2-yl)sulfonyl-4-[2-(3-methylphenoxy)ethyl]piperazine
CID 38799381
1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazine
CID 17378962
4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 7016183
1-(5-bromothiophen-2-yl)sulfonyl-4-ethylsulfonylpiperazine
CID 6470800
1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 2873492
ethane;1-ethyl-4-[(3-methoxyphenyl)methyl]piperazine
CID 166149452
4-[(3-methoxyphenyl)methyl]thiomorpholine
CID 763908
1-[(2,6-dichlorophenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperazine
CID 22195001
1-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 22199424
1-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-3-[(3-methylphenyl)methyl]imidazolidin-2-one
CID 53083252
1-(5-bromothiophen-2-yl)sulfonyl-4-[(4-nitrophenyl)methyl]-1,4-diazepane
CID 4071806

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazine?
The IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazine (CID 22208036) is 1-(5-bromothiophen-2-yl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazine.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazine?
The canonical SMILES for 1-(5-bromothiophen-2-yl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazine is COc1cccc(CN2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)c1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazine?
The InChIKey is QHYBZDXYOAVZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O3S2/c1-22-14-4-2-3-13(11-14)12-18-7-9-19(10-8-18)24(20,21)16-6-5-15(17)23-16/h2-6,11H,7-10,12H2,1H3.
What are the key properties of 1-(5-bromothiophen-2-yl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazine?
1-(5-bromothiophen-2-yl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazine has a molecular weight of 431.38 g/mol, XLogP of 3.03, 5 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-[(3-methoxyphenyl)methyl]piperazine is sourced from PubChem (CID 22208036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).