1-[[6-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine

C23H31N5O3S — CID 55431761

IUPAC1-[[6-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine
SMILESCN1CCN(S(=O)(=O)c2ccc(N3CCN(Cc4ccc5c(c4)CCO5)CC3)nc2)CC1
InChIInChI=1S/C23H31N5O3S/c1-25-7-13-28(14-8-25)32(29,30)21-3-5-23(24-17-21)27-11-9-26(10-12-27)18-19-2-4-22-20(16-19)6-15-31-22/h2-5,16-17H,6-15,18H2,1H3
InChIKeyVXGHBIGEXMGCCR-UHFFFAOYSA-N
MW457.60 g/mol
LogP1.27
Rot. Bonds5

About 1-[[6-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine

1-[[6-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine (PubChem CID 55431761) has the molecular formula C23H31N5O3S and a molecular weight of 457.60 g/mol. Its IUPAC name is 1-[[6-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[[6-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine
PubChem CID55431761
Molecular FormulaC23H31N5O3S
Molecular Weight457.60 g/mol
Exact Mass457.21
IUPAC Name1-[[6-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine
SMILESCN1CCN(S(=O)(=O)c2ccc(N3CCN(Cc4ccc5c(c4)CCO5)CC3)nc2)CC1
InChIInChI=1S/C23H31N5O3S/c1-25-7-13-28(14-8-25)32(29,30)21-3-5-23(24-17-21)27-11-9-26(10-12-27)18-19-2-4-22-20(16-19)6-15-31-22/h2-5,16-17H,6-15,18H2,1H3
InChIKeyVXGHBIGEXMGCCR-UHFFFAOYSA-N
XLogP1.27
TPSA69.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine?
The IUPAC name of 1-[[6-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine (CID 55431761) is 1-[[6-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine.
What is the SMILES notation for 1-[[6-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine?
The canonical SMILES for 1-[[6-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine is CN1CCN(S(=O)(=O)c2ccc(N3CCN(Cc4ccc5c(c4)CCO5)CC3)nc2)CC1.
What is the InChIKey of 1-[[6-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine?
The InChIKey is VXGHBIGEXMGCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3S/c1-25-7-13-28(14-8-25)32(29,30)21-3-5-23(24-17-21)27-11-9-26(10-12-27)18-19-2-4-22-20(16-19)6-15-31-22/h2-5,16-17H,6-15,18H2,1H3.
What are the key properties of 1-[[6-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine?
1-[[6-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine has a molecular weight of 457.60 g/mol, XLogP of 1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]-4-methylpiperazine is sourced from PubChem (CID 55431761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).