1-(5-bromo-2-methylphenyl)sulfonyl-4-(thiophen-2-ylmethyl)piperazin-4-ium

C16H20BrN2O2S2+ — CID 8814484

IUPAC1-(5-bromo-2-methylphenyl)sulfonyl-4-(thiophen-2-ylmethyl)piperazin-4-ium
SMILESCc1ccc(Br)cc1S(=O)(=O)N1CC[NH+](Cc2cccs2)CC1
InChIInChI=1S/C16H19BrN2O2S2/c1-13-4-5-14(17)11-16(13)23(20,21)19-8-6-18(7-9-19)12-15-3-2-10-22-15/h2-5,10-11H,6-9,12H2,1H3/p+1
InChIKeyKMTFOWXKEADSAR-UHFFFAOYSA-O
MW416.39 g/mol
LogP1.91
Rot. Bonds4

About 1-(5-bromo-2-methylphenyl)sulfonyl-4-(thiophen-2-ylmethyl)piperazin-4-ium

1-(5-bromo-2-methylphenyl)sulfonyl-4-(thiophen-2-ylmethyl)piperazin-4-ium (PubChem CID 8814484) has the molecular formula C16H20BrN2O2S2+ and a molecular weight of 416.39 g/mol. Its IUPAC name is 1-(5-bromo-2-methylphenyl)sulfonyl-4-(thiophen-2-ylmethyl)piperazin-4-ium.

Molecular Properties

Compound Name1-(5-bromo-2-methylphenyl)sulfonyl-4-(thiophen-2-ylmethyl)piperazin-4-ium
PubChem CID8814484
Molecular FormulaC16H20BrN2O2S2+
Molecular Weight416.39 g/mol
Exact Mass415.01
IUPAC Name1-(5-bromo-2-methylphenyl)sulfonyl-4-(thiophen-2-ylmethyl)piperazin-4-ium
SMILESCc1ccc(Br)cc1S(=O)(=O)N1CC[NH+](Cc2cccs2)CC1
InChIInChI=1S/C16H19BrN2O2S2/c1-13-4-5-14(17)11-16(13)23(20,21)19-8-6-18(7-9-19)12-15-3-2-10-22-15/h2-5,10-11H,6-9,12H2,1H3/p+1
InChIKeyKMTFOWXKEADSAR-UHFFFAOYSA-O
XLogP1.91
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-2-methylphenyl)sulfonylazepane
CID 876435
4-[[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7,8-dimethylchromen-2-one
CID 2437872
1-(2-methylphenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium
CID 6983170
5-bromo-N,2-dimethyl-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide
CID 79488960
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-thiophen-2-ylacetamide
CID 4303625
2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
CID 8694170
3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,2-oxazole
CID 8694316
4-[[4-(2,5-dibromophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-ethylchromen-2-one
CID 2461079
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-thiophen-2-ylpropanamide
CID 31009711
2-chloro-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone
CID 7131789
4-(5-bromo-2-methylphenyl)sulfonyl-2,2-dimethylthiomorpholine
CID 113252457
4-(5-bromo-2-methylphenyl)sulfonyl-2-ethylthiomorpholine
CID 115650834

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methylphenyl)sulfonyl-4-(thiophen-2-ylmethyl)piperazin-4-ium?
The IUPAC name of 1-(5-bromo-2-methylphenyl)sulfonyl-4-(thiophen-2-ylmethyl)piperazin-4-ium (CID 8814484) is 1-(5-bromo-2-methylphenyl)sulfonyl-4-(thiophen-2-ylmethyl)piperazin-4-ium.
What is the SMILES notation for 1-(5-bromo-2-methylphenyl)sulfonyl-4-(thiophen-2-ylmethyl)piperazin-4-ium?
The canonical SMILES for 1-(5-bromo-2-methylphenyl)sulfonyl-4-(thiophen-2-ylmethyl)piperazin-4-ium is Cc1ccc(Br)cc1S(=O)(=O)N1CC[NH+](Cc2cccs2)CC1.
What is the InChIKey of 1-(5-bromo-2-methylphenyl)sulfonyl-4-(thiophen-2-ylmethyl)piperazin-4-ium?
The InChIKey is KMTFOWXKEADSAR-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H19BrN2O2S2/c1-13-4-5-14(17)11-16(13)23(20,21)19-8-6-18(7-9-19)12-15-3-2-10-22-15/h2-5,10-11H,6-9,12H2,1H3/p+1.
What are the key properties of 1-(5-bromo-2-methylphenyl)sulfonyl-4-(thiophen-2-ylmethyl)piperazin-4-ium?
1-(5-bromo-2-methylphenyl)sulfonyl-4-(thiophen-2-ylmethyl)piperazin-4-ium has a molecular weight of 416.39 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methylphenyl)sulfonyl-4-(thiophen-2-ylmethyl)piperazin-4-ium is sourced from PubChem (CID 8814484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).