1-(5-bromo-2-pyridinyl)-4-(2-chloroethylsulfonyl)piperazine

C11H15BrClN3O2S — CID 107651072

IUPAC1-(5-bromo-2-pyridinyl)-4-(2-chloroethylsulfonyl)piperazine
SMILESO=S(=O)(CCCl)N1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C11H15BrClN3O2S/c12-10-1-2-11(14-9-10)15-4-6-16(7-5-15)19(17,18)8-3-13/h1-2,9H,3-8H2
InChIKeyIFVOTFJCMBNNDL-UHFFFAOYSA-N
MW368.68 g/mol
LogP1.53
Rot. Bonds4

About 1-(5-bromo-2-pyridinyl)-4-(2-chloroethylsulfonyl)piperazine

1-(5-bromo-2-pyridinyl)-4-(2-chloroethylsulfonyl)piperazine (PubChem CID 107651072) has the molecular formula C11H15BrClN3O2S and a molecular weight of 368.68 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-4-(2-chloroethylsulfonyl)piperazine.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-4-(2-chloroethylsulfonyl)piperazine
PubChem CID107651072
Molecular FormulaC11H15BrClN3O2S
Molecular Weight368.68 g/mol
Exact Mass366.98
IUPAC Name1-(5-bromo-2-pyridinyl)-4-(2-chloroethylsulfonyl)piperazine
SMILESO=S(=O)(CCCl)N1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C11H15BrClN3O2S/c12-10-1-2-11(14-9-10)15-4-6-16(7-5-15)19(17,18)8-3-13/h1-2,9H,3-8H2
InChIKeyIFVOTFJCMBNNDL-UHFFFAOYSA-N
XLogP1.53
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.68
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-4-(2-chloroethylsulfonyl)piperazine?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-4-(2-chloroethylsulfonyl)piperazine (CID 107651072) is 1-(5-bromo-2-pyridinyl)-4-(2-chloroethylsulfonyl)piperazine.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-4-(2-chloroethylsulfonyl)piperazine?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-4-(2-chloroethylsulfonyl)piperazine is O=S(=O)(CCCl)N1CCN(c2ccc(Br)cn2)CC1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-4-(2-chloroethylsulfonyl)piperazine?
The InChIKey is IFVOTFJCMBNNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrClN3O2S/c12-10-1-2-11(14-9-10)15-4-6-16(7-5-15)19(17,18)8-3-13/h1-2,9H,3-8H2.
What are the key properties of 1-(5-bromo-2-pyridinyl)-4-(2-chloroethylsulfonyl)piperazine?
1-(5-bromo-2-pyridinyl)-4-(2-chloroethylsulfonyl)piperazine has a molecular weight of 368.68 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-4-(2-chloroethylsulfonyl)piperazine is sourced from PubChem (CID 107651072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).