1-(5-bromothiophen-2-yl)sulfonyl-4-(4-methoxyphenyl)piperazine

C15H17BrN2O3S2 — CID 662640

IUPAC1-(5-bromothiophen-2-yl)sulfonyl-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1
InChIInChI=1S/C15H17BrN2O3S2/c1-21-13-4-2-12(3-5-13)17-8-10-18(11-9-17)23(19,20)15-7-6-14(16)22-15/h2-7H,8-11H2,1H3
InChIKeyOUNJNLMMCFYNFN-UHFFFAOYSA-N
MW417.35 g/mol
LogP3.03
Rot. Bonds4

About 1-(5-bromothiophen-2-yl)sulfonyl-4-(4-methoxyphenyl)piperazine

1-(5-bromothiophen-2-yl)sulfonyl-4-(4-methoxyphenyl)piperazine (PubChem CID 662640) has the molecular formula C15H17BrN2O3S2 and a molecular weight of 417.35 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)sulfonyl-4-(4-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)sulfonyl-4-(4-methoxyphenyl)piperazine
PubChem CID662640
Molecular FormulaC15H17BrN2O3S2
Molecular Weight417.35 g/mol
Exact Mass415.99
IUPAC Name1-(5-bromothiophen-2-yl)sulfonyl-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1
InChIInChI=1S/C15H17BrN2O3S2/c1-21-13-4-2-12(3-5-13)17-8-10-18(11-9-17)23(19,20)15-7-6-14(16)22-15/h2-7H,8-11H2,1H3
InChIKeyOUNJNLMMCFYNFN-UHFFFAOYSA-N
XLogP3.03
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.35
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-4-(4-methoxyphenyl)piperazine?
The IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-4-(4-methoxyphenyl)piperazine (CID 662640) is 1-(5-bromothiophen-2-yl)sulfonyl-4-(4-methoxyphenyl)piperazine.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)sulfonyl-4-(4-methoxyphenyl)piperazine?
The canonical SMILES for 1-(5-bromothiophen-2-yl)sulfonyl-4-(4-methoxyphenyl)piperazine is COc1ccc(N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)sulfonyl-4-(4-methoxyphenyl)piperazine?
The InChIKey is OUNJNLMMCFYNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O3S2/c1-21-13-4-2-12(3-5-13)17-8-10-18(11-9-17)23(19,20)15-7-6-14(16)22-15/h2-7H,8-11H2,1H3.
What are the key properties of 1-(5-bromothiophen-2-yl)sulfonyl-4-(4-methoxyphenyl)piperazine?
1-(5-bromothiophen-2-yl)sulfonyl-4-(4-methoxyphenyl)piperazine has a molecular weight of 417.35 g/mol, XLogP of 3.03, 4 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-(4-methoxyphenyl)piperazine is sourced from PubChem (CID 662640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).