1-(4,5-dibromothiophen-2-yl)sulfonyl-4-(4-nitrophenyl)piperazine

C14H13Br2N3O4S2 — CID 4108166

IUPAC1-(4,5-dibromothiophen-2-yl)sulfonyl-4-(4-nitrophenyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3cc(Br)c(Br)s3)CC2)cc1
InChIInChI=1S/C14H13Br2N3O4S2/c15-12-9-13(24-14(12)16)25(22,23)18-7-5-17(6-8-18)10-1-3-11(4-2-10)19(20)21/h1-4,9H,5-8H2
InChIKeyJSBNOYRKPFQJCW-UHFFFAOYSA-N
MW511.22 g/mol
LogP3.69
Rot. Bonds4

About 1-(4,5-dibromothiophen-2-yl)sulfonyl-4-(4-nitrophenyl)piperazine

1-(4,5-dibromothiophen-2-yl)sulfonyl-4-(4-nitrophenyl)piperazine (PubChem CID 4108166) has the molecular formula C14H13Br2N3O4S2 and a molecular weight of 511.22 g/mol. Its IUPAC name is 1-(4,5-dibromothiophen-2-yl)sulfonyl-4-(4-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-(4,5-dibromothiophen-2-yl)sulfonyl-4-(4-nitrophenyl)piperazine
PubChem CID4108166
Molecular FormulaC14H13Br2N3O4S2
Molecular Weight511.22 g/mol
Exact Mass508.87
IUPAC Name1-(4,5-dibromothiophen-2-yl)sulfonyl-4-(4-nitrophenyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3cc(Br)c(Br)s3)CC2)cc1
InChIInChI=1S/C14H13Br2N3O4S2/c15-12-9-13(24-14(12)16)25(22,23)18-7-5-17(6-8-18)10-1-3-11(4-2-10)19(20)21/h1-4,9H,5-8H2
InChIKeyJSBNOYRKPFQJCW-UHFFFAOYSA-N
XLogP3.69
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.22
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine
CID 19682752
1-(2-chlorophenyl)-4-(4,5-dibromothiophen-2-yl)sulfonylpiperazine
CID 3587621
1-(4-methylphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 154576516
1-(4-fluorophenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 1068502
1-(4-tert-butylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 15997991
1-(4,5-dibromothiophen-2-yl)sulfonyl-4-(2,5-dimethylphenyl)piperazine
CID 5003165
1-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 112501974
1-(5-bromothiophen-2-yl)sulfonyl-4-(3-methyl-4-nitrophenyl)piperazine
CID 52673640
4-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide
CID 24790957
1-(1,2-dimethylimidazol-4-yl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 133282675
N-hydroxy-3-[4-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
CID 76694298
1-[4-(2-methylpropyl)phenyl]sulfonyl-4-(4-nitrophenyl)piperazine
CID 2942834

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dibromothiophen-2-yl)sulfonyl-4-(4-nitrophenyl)piperazine?
The IUPAC name of 1-(4,5-dibromothiophen-2-yl)sulfonyl-4-(4-nitrophenyl)piperazine (CID 4108166) is 1-(4,5-dibromothiophen-2-yl)sulfonyl-4-(4-nitrophenyl)piperazine.
What is the SMILES notation for 1-(4,5-dibromothiophen-2-yl)sulfonyl-4-(4-nitrophenyl)piperazine?
The canonical SMILES for 1-(4,5-dibromothiophen-2-yl)sulfonyl-4-(4-nitrophenyl)piperazine is O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3cc(Br)c(Br)s3)CC2)cc1.
What is the InChIKey of 1-(4,5-dibromothiophen-2-yl)sulfonyl-4-(4-nitrophenyl)piperazine?
The InChIKey is JSBNOYRKPFQJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br2N3O4S2/c15-12-9-13(24-14(12)16)25(22,23)18-7-5-17(6-8-18)10-1-3-11(4-2-10)19(20)21/h1-4,9H,5-8H2.
What are the key properties of 1-(4,5-dibromothiophen-2-yl)sulfonyl-4-(4-nitrophenyl)piperazine?
1-(4,5-dibromothiophen-2-yl)sulfonyl-4-(4-nitrophenyl)piperazine has a molecular weight of 511.22 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dibromothiophen-2-yl)sulfonyl-4-(4-nitrophenyl)piperazine is sourced from PubChem (CID 4108166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).