4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]-N-(methylsulfamoyl)cyclohexan-1-amine

C22H33N3O3S — CID 71002623

IUPAC4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]-N-(methylsulfamoyl)cyclohexan-1-amine
SMILESCNS(=O)(=O)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1
InChIInChI=1S/C22H33N3O3S/c1-23-29(26,27)24-19-8-6-17(7-9-19)10-13-25-14-11-18(12-15-25)21-16-28-22-5-3-2-4-20(21)22/h2-5,16-19,23-24H,6-15H2,1H3
InChIKeyZRWKKKFCCHWARU-UHFFFAOYSA-N
MW419.59 g/mol
LogP3.61
Rot. Bonds7

About 4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]-N-(methylsulfamoyl)cyclohexan-1-amine

4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]-N-(methylsulfamoyl)cyclohexan-1-amine (PubChem CID 71002623) has the molecular formula C22H33N3O3S and a molecular weight of 419.59 g/mol. Its IUPAC name is 4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]-N-(methylsulfamoyl)cyclohexan-1-amine.

Molecular Properties

Compound Name4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]-N-(methylsulfamoyl)cyclohexan-1-amine
PubChem CID71002623
Molecular FormulaC22H33N3O3S
Molecular Weight419.59 g/mol
Exact Mass419.22
IUPAC Name4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]-N-(methylsulfamoyl)cyclohexan-1-amine
SMILESCNS(=O)(=O)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1
InChIInChI=1S/C22H33N3O3S/c1-23-29(26,27)24-19-8-6-17(7-9-19)10-13-25-14-11-18(12-15-25)21-16-28-22-5-3-2-4-20(21)22/h2-5,16-19,23-24H,6-15H2,1H3
InChIKeyZRWKKKFCCHWARU-UHFFFAOYSA-N
XLogP3.61
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]-N-(methylsulfamoyl)cyclohexan-1-amine?
The IUPAC name of 4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]-N-(methylsulfamoyl)cyclohexan-1-amine (CID 71002623) is 4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]-N-(methylsulfamoyl)cyclohexan-1-amine.
What is the SMILES notation for 4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]-N-(methylsulfamoyl)cyclohexan-1-amine?
The canonical SMILES for 4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]-N-(methylsulfamoyl)cyclohexan-1-amine is CNS(=O)(=O)NC1CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1.
What is the InChIKey of 4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]-N-(methylsulfamoyl)cyclohexan-1-amine?
The InChIKey is ZRWKKKFCCHWARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3S/c1-23-29(26,27)24-19-8-6-17(7-9-19)10-13-25-14-11-18(12-15-25)21-16-28-22-5-3-2-4-20(21)22/h2-5,16-19,23-24H,6-15H2,1H3.
What are the key properties of 4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]-N-(methylsulfamoyl)cyclohexan-1-amine?
4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]-N-(methylsulfamoyl)cyclohexan-1-amine has a molecular weight of 419.59 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]-N-(methylsulfamoyl)cyclohexan-1-amine is sourced from PubChem (CID 71002623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).