1-(4,5-dibromothiophen-2-yl)sulfonyl-4-propylpiperazin-4-ium

C11H17Br2N2O2S2+ — CID 4076965

IUPAC1-(4,5-dibromothiophen-2-yl)sulfonyl-4-propylpiperazin-4-ium
SMILESCCC[NH+]1CCN(S(=O)(=O)c2cc(Br)c(Br)s2)CC1
InChIInChI=1S/C11H16Br2N2O2S2/c1-2-3-14-4-6-15(7-5-14)19(16,17)10-8-9(12)11(13)18-10/h8H,2-7H2,1H3/p+1
InChIKeyZEMJXTLRZIMGJM-UHFFFAOYSA-O
MW433.21 g/mol
LogP1.57
Rot. Bonds4

About 1-(4,5-dibromothiophen-2-yl)sulfonyl-4-propylpiperazin-4-ium

1-(4,5-dibromothiophen-2-yl)sulfonyl-4-propylpiperazin-4-ium (PubChem CID 4076965) has the molecular formula C11H17Br2N2O2S2+ and a molecular weight of 433.21 g/mol. Its IUPAC name is 1-(4,5-dibromothiophen-2-yl)sulfonyl-4-propylpiperazin-4-ium.

Molecular Properties

Compound Name1-(4,5-dibromothiophen-2-yl)sulfonyl-4-propylpiperazin-4-ium
PubChem CID4076965
Molecular FormulaC11H17Br2N2O2S2+
Molecular Weight433.21 g/mol
Exact Mass430.91
IUPAC Name1-(4,5-dibromothiophen-2-yl)sulfonyl-4-propylpiperazin-4-ium
SMILESCCC[NH+]1CCN(S(=O)(=O)c2cc(Br)c(Br)s2)CC1
InChIInChI=1S/C11H16Br2N2O2S2/c1-2-3-14-4-6-15(7-5-14)19(16,17)10-8-9(12)11(13)18-10/h8H,2-7H2,1H3/p+1
InChIKeyZEMJXTLRZIMGJM-UHFFFAOYSA-O
XLogP1.57
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.21
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dibromothiophen-2-yl)sulfonyl-4-propylpiperazin-4-ium?
The IUPAC name of 1-(4,5-dibromothiophen-2-yl)sulfonyl-4-propylpiperazin-4-ium (CID 4076965) is 1-(4,5-dibromothiophen-2-yl)sulfonyl-4-propylpiperazin-4-ium.
What is the SMILES notation for 1-(4,5-dibromothiophen-2-yl)sulfonyl-4-propylpiperazin-4-ium?
The canonical SMILES for 1-(4,5-dibromothiophen-2-yl)sulfonyl-4-propylpiperazin-4-ium is CCC[NH+]1CCN(S(=O)(=O)c2cc(Br)c(Br)s2)CC1.
What is the InChIKey of 1-(4,5-dibromothiophen-2-yl)sulfonyl-4-propylpiperazin-4-ium?
The InChIKey is ZEMJXTLRZIMGJM-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H16Br2N2O2S2/c1-2-3-14-4-6-15(7-5-14)19(16,17)10-8-9(12)11(13)18-10/h8H,2-7H2,1H3/p+1.
What are the key properties of 1-(4,5-dibromothiophen-2-yl)sulfonyl-4-propylpiperazin-4-ium?
1-(4,5-dibromothiophen-2-yl)sulfonyl-4-propylpiperazin-4-ium has a molecular weight of 433.21 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dibromothiophen-2-yl)sulfonyl-4-propylpiperazin-4-ium is sourced from PubChem (CID 4076965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).