1-(2-methyl-1-benzofuran-5-yl)-2-[[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]sulfonyl]guanidine

C22H28N6O3S — CID 142011535

IUPAC1-(2-methyl-1-benzofuran-5-yl)-2-[[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]sulfonyl]guanidine
SMILESCc1cc2cc(NC(N)=NS(=O)(=O)c3ccc(N4CCN(C(C)C)CC4)nc3)ccc2o1
InChIInChI=1S/C22H28N6O3S/c1-15(2)27-8-10-28(11-9-27)21-7-5-19(14-24-21)32(29,30)26-22(23)25-18-4-6-20-17(13-18)12-16(3)31-20/h4-7,12-15H,8-11H2,1-3H3,(H3,23,25,26)
InChIKeyCAKHUFAIVWQIAP-UHFFFAOYSA-N
MW456.57 g/mol
LogP2.78
Rot. Bonds5

About 1-(2-methyl-1-benzofuran-5-yl)-2-[[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]sulfonyl]guanidine

1-(2-methyl-1-benzofuran-5-yl)-2-[[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]sulfonyl]guanidine (PubChem CID 142011535) has the molecular formula C22H28N6O3S and a molecular weight of 456.57 g/mol. Its IUPAC name is 1-(2-methyl-1-benzofuran-5-yl)-2-[[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]sulfonyl]guanidine.

Molecular Properties

Compound Name1-(2-methyl-1-benzofuran-5-yl)-2-[[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]sulfonyl]guanidine
PubChem CID142011535
Molecular FormulaC22H28N6O3S
Molecular Weight456.57 g/mol
Exact Mass456.19
IUPAC Name1-(2-methyl-1-benzofuran-5-yl)-2-[[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]sulfonyl]guanidine
SMILESCc1cc2cc(NC(N)=NS(=O)(=O)c3ccc(N4CCN(C(C)C)CC4)nc3)ccc2o1
InChIInChI=1S/C22H28N6O3S/c1-15(2)27-8-10-28(11-9-27)21-7-5-19(14-24-21)32(29,30)26-22(23)25-18-4-6-20-17(13-18)12-16(3)31-20/h4-7,12-15H,8-11H2,1-3H3,(H3,23,25,26)
InChIKeyCAKHUFAIVWQIAP-UHFFFAOYSA-N
XLogP2.78
TPSA117.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1-benzofuran-5-yl)-2-[[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]sulfonyl]guanidine?
The IUPAC name of 1-(2-methyl-1-benzofuran-5-yl)-2-[[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]sulfonyl]guanidine (CID 142011535) is 1-(2-methyl-1-benzofuran-5-yl)-2-[[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]sulfonyl]guanidine.
What is the SMILES notation for 1-(2-methyl-1-benzofuran-5-yl)-2-[[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]sulfonyl]guanidine?
The canonical SMILES for 1-(2-methyl-1-benzofuran-5-yl)-2-[[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]sulfonyl]guanidine is Cc1cc2cc(NC(N)=NS(=O)(=O)c3ccc(N4CCN(C(C)C)CC4)nc3)ccc2o1.
What is the InChIKey of 1-(2-methyl-1-benzofuran-5-yl)-2-[[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]sulfonyl]guanidine?
The InChIKey is CAKHUFAIVWQIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3S/c1-15(2)27-8-10-28(11-9-27)21-7-5-19(14-24-21)32(29,30)26-22(23)25-18-4-6-20-17(13-18)12-16(3)31-20/h4-7,12-15H,8-11H2,1-3H3,(H3,23,25,26).
What are the key properties of 1-(2-methyl-1-benzofuran-5-yl)-2-[[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]sulfonyl]guanidine?
1-(2-methyl-1-benzofuran-5-yl)-2-[[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]sulfonyl]guanidine has a molecular weight of 456.57 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1-benzofuran-5-yl)-2-[[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]sulfonyl]guanidine is sourced from PubChem (CID 142011535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).