N-[(5-iodofuran-2-yl)methyl]-1-propylsulfonylpiperidin-4-amine

C13H21IN2O3S — CID 43791483

IUPACN-[(5-iodofuran-2-yl)methyl]-1-propylsulfonylpiperidin-4-amine
SMILESCCCS(=O)(=O)N1CCC(NCc2ccc(I)o2)CC1
InChIInChI=1S/C13H21IN2O3S/c1-2-9-20(17,18)16-7-5-11(6-8-16)15-10-12-3-4-13(14)19-12/h3-4,11,15H,2,5-10H2,1H3
InChIKeyZPKUQSLACRFWHU-UHFFFAOYSA-N
MW412.29 g/mol
LogP2.18
Rot. Bonds6

About N-[(5-iodofuran-2-yl)methyl]-1-propylsulfonylpiperidin-4-amine

N-[(5-iodofuran-2-yl)methyl]-1-propylsulfonylpiperidin-4-amine (PubChem CID 43791483) has the molecular formula C13H21IN2O3S and a molecular weight of 412.29 g/mol. Its IUPAC name is N-[(5-iodofuran-2-yl)methyl]-1-propylsulfonylpiperidin-4-amine.

Molecular Properties

Compound NameN-[(5-iodofuran-2-yl)methyl]-1-propylsulfonylpiperidin-4-amine
PubChem CID43791483
Molecular FormulaC13H21IN2O3S
Molecular Weight412.29 g/mol
Exact Mass412.03
IUPAC NameN-[(5-iodofuran-2-yl)methyl]-1-propylsulfonylpiperidin-4-amine
SMILESCCCS(=O)(=O)N1CCC(NCc2ccc(I)o2)CC1
InChIInChI=1S/C13H21IN2O3S/c1-2-9-20(17,18)16-7-5-11(6-8-16)15-10-12-3-4-13(14)19-12/h3-4,11,15H,2,5-10H2,1H3
InChIKeyZPKUQSLACRFWHU-UHFFFAOYSA-N
XLogP2.18
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.29
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-iodofuran-2-yl)methyl]-1-propylsulfonylpiperidin-4-amine?
The IUPAC name of N-[(5-iodofuran-2-yl)methyl]-1-propylsulfonylpiperidin-4-amine (CID 43791483) is N-[(5-iodofuran-2-yl)methyl]-1-propylsulfonylpiperidin-4-amine.
What is the SMILES notation for N-[(5-iodofuran-2-yl)methyl]-1-propylsulfonylpiperidin-4-amine?
The canonical SMILES for N-[(5-iodofuran-2-yl)methyl]-1-propylsulfonylpiperidin-4-amine is CCCS(=O)(=O)N1CCC(NCc2ccc(I)o2)CC1.
What is the InChIKey of N-[(5-iodofuran-2-yl)methyl]-1-propylsulfonylpiperidin-4-amine?
The InChIKey is ZPKUQSLACRFWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21IN2O3S/c1-2-9-20(17,18)16-7-5-11(6-8-16)15-10-12-3-4-13(14)19-12/h3-4,11,15H,2,5-10H2,1H3.
What are the key properties of N-[(5-iodofuran-2-yl)methyl]-1-propylsulfonylpiperidin-4-amine?
N-[(5-iodofuran-2-yl)methyl]-1-propylsulfonylpiperidin-4-amine has a molecular weight of 412.29 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-iodofuran-2-yl)methyl]-1-propylsulfonylpiperidin-4-amine is sourced from PubChem (CID 43791483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).