1-(5-bromo-2-pyridinyl)-4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazine

C17H18BrN3O3S — CID 55681889

IUPAC1-(5-bromo-2-pyridinyl)-4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazine
SMILESO=S(=O)(c1ccc2c(c1)CCO2)N1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C17H18BrN3O3S/c18-14-1-4-17(19-12-14)20-6-8-21(9-7-20)25(22,23)15-2-3-16-13(11-15)5-10-24-16/h1-4,11-12H,5-10H2
InChIKeyMVZZRDIOEKKURP-UHFFFAOYSA-N
MW424.32 g/mol
LogP2.29
Rot. Bonds3

About 1-(5-bromo-2-pyridinyl)-4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazine

1-(5-bromo-2-pyridinyl)-4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazine (PubChem CID 55681889) has the molecular formula C17H18BrN3O3S and a molecular weight of 424.32 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazine.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazine
PubChem CID55681889
Molecular FormulaC17H18BrN3O3S
Molecular Weight424.32 g/mol
Exact Mass423.03
IUPAC Name1-(5-bromo-2-pyridinyl)-4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazine
SMILESO=S(=O)(c1ccc2c(c1)CCO2)N1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C17H18BrN3O3S/c18-14-1-4-17(19-12-14)20-6-8-21(9-7-20)25(22,23)15-2-3-16-13(11-15)5-10-24-16/h1-4,11-12H,5-10H2
InChIKeyMVZZRDIOEKKURP-UHFFFAOYSA-N
XLogP2.29
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.32
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,4-bis(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,4-diazepane
CID 55511916
4-[6-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazin-1-yl]pyridazin-4-yl]morpholine
CID 122355504
3-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazin-1-yl]-6-pyrazol-1-ylpyridazine
CID 122339139
6-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazin-1-yl]-N,N-diethylpyridazin-3-amine
CID 122335661
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-4-pyridin-3-ylsulfonylpiperazine
CID 55627540
4-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazin-1-yl]-6-imidazol-1-ylpyrimidine
CID 122338388
6-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazin-1-yl]quinazoline
CID 126894227
1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-one
CID 71896445
3-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazin-1-yl]-6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazine
CID 122337124
6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 51300711
1-[6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]pyridazin-3-yl]azepane
CID 122335094
1-(4-bromophenyl)sulfonyl-4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine
CID 26542079

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazine?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazine (CID 55681889) is 1-(5-bromo-2-pyridinyl)-4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazine.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazine?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazine is O=S(=O)(c1ccc2c(c1)CCO2)N1CCN(c2ccc(Br)cn2)CC1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazine?
The InChIKey is MVZZRDIOEKKURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O3S/c18-14-1-4-17(19-12-14)20-6-8-21(9-7-20)25(22,23)15-2-3-16-13(11-15)5-10-24-16/h1-4,11-12H,5-10H2.
What are the key properties of 1-(5-bromo-2-pyridinyl)-4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazine?
1-(5-bromo-2-pyridinyl)-4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazine has a molecular weight of 424.32 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazine is sourced from PubChem (CID 55681889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).