1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]piperazine;hydrochloride

C12H16BrClN2O3S — CID 120706633

IUPAC1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]piperazine;hydrochloride
SMILESCl.O=S(=O)(c1cc(Br)cc2c1OCC2)N1CCNCC1
InChIInChI=1S/C12H15BrN2O3S.ClH/c13-10-7-9-1-6-18-12(9)11(8-10)19(16,17)15-4-2-14-3-5-15;/h7-8,14H,1-6H2;1H
InChIKeyHUZSBHYKEGXDJA-UHFFFAOYSA-N
MW383.70 g/mol
LogP1.40
Rot. Bonds2

About 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]piperazine;hydrochloride

1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]piperazine;hydrochloride (PubChem CID 120706633) has the molecular formula C12H16BrClN2O3S and a molecular weight of 383.70 g/mol. Its IUPAC name is 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]piperazine;hydrochloride
PubChem CID120706633
Molecular FormulaC12H16BrClN2O3S
Molecular Weight383.70 g/mol
Exact Mass381.98
IUPAC Name1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]piperazine;hydrochloride
SMILESCl.O=S(=O)(c1cc(Br)cc2c1OCC2)N1CCNCC1
InChIInChI=1S/C12H15BrN2O3S.ClH/c13-10-7-9-1-6-18-12(9)11(8-10)19(16,17)15-4-2-14-3-5-15;/h7-8,14H,1-6H2;1H
InChIKeyHUZSBHYKEGXDJA-UHFFFAOYSA-N
XLogP1.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.70
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]piperazine;hydrochloride?
The IUPAC name of 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]piperazine;hydrochloride (CID 120706633) is 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]piperazine;hydrochloride is Cl.O=S(=O)(c1cc(Br)cc2c1OCC2)N1CCNCC1.
What is the InChIKey of 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]piperazine;hydrochloride?
The InChIKey is HUZSBHYKEGXDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3S.ClH/c13-10-7-9-1-6-18-12(9)11(8-10)19(16,17)15-4-2-14-3-5-15;/h7-8,14H,1-6H2;1H.
What are the key properties of 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]piperazine;hydrochloride?
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]piperazine;hydrochloride has a molecular weight of 383.70 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]piperazine;hydrochloride is sourced from PubChem (CID 120706633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).