N-[6-[4-(2-methoxyethyl)piperidin-1-yl]-6-oxohexyl]sulfonylhexadecanamide

C30H58N2O5S — CID 90441673

IUPACN-[6-[4-(2-methoxyethyl)piperidin-1-yl]-6-oxohexyl]sulfonylhexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NS(=O)(=O)CCCCCC(=O)N1CCC(CCOC)CC1
InChIInChI=1S/C30H58N2O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-29(33)31-38(35,36)27-18-15-17-20-30(34)32-24-21-28(22-25-32)23-26-37-2/h28H,3-27H2,1-2H3,(H,31,33)
InChIKeyNPVOYPBFTGUPLP-UHFFFAOYSA-N
MW558.87 g/mol
LogP6.75
Rot. Bonds24

About N-[6-[4-(2-methoxyethyl)piperidin-1-yl]-6-oxohexyl]sulfonylhexadecanamide

N-[6-[4-(2-methoxyethyl)piperidin-1-yl]-6-oxohexyl]sulfonylhexadecanamide (PubChem CID 90441673) has the molecular formula C30H58N2O5S and a molecular weight of 558.87 g/mol. Its IUPAC name is N-[6-[4-(2-methoxyethyl)piperidin-1-yl]-6-oxohexyl]sulfonylhexadecanamide.

Molecular Properties

Compound NameN-[6-[4-(2-methoxyethyl)piperidin-1-yl]-6-oxohexyl]sulfonylhexadecanamide
PubChem CID90441673
Molecular FormulaC30H58N2O5S
Molecular Weight558.87 g/mol
Exact Mass558.41
IUPAC NameN-[6-[4-(2-methoxyethyl)piperidin-1-yl]-6-oxohexyl]sulfonylhexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NS(=O)(=O)CCCCCC(=O)N1CCC(CCOC)CC1
InChIInChI=1S/C30H58N2O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-29(33)31-38(35,36)27-18-15-17-20-30(34)32-24-21-28(22-25-32)23-26-37-2/h28H,3-27H2,1-2H3,(H,31,33)
InChIKeyNPVOYPBFTGUPLP-UHFFFAOYSA-N
XLogP6.75
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.87
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-methoxyethyl)piperidin-1-yl]pentan-1-one
CID 90437878
1-(9-aminooxy-6-oxononyl)sulfonylheptadecan-2-one;icosan-3-one;1-[6-[4-(2-methoxyethyl)piperidin-1-yl]-6-oxohexyl]sulfonylheptadecan-2-one;1-(10-methoxy-6-oxodecyl)sulfonylheptadecan-2-one;1-(10-methoxy-6-oxodecyl)sulfonylnonadecan-2-one;1-(9-methoxy-6-oxononyl)sulfonylheptadecan-2-one;1-(9-methoxy-6-oxononyl)sulfonylnonadecan-2-one;1-(11-methoxy-6-oxoundecyl)sulfonylheptadecan-2-one;1-(11-methoxy-6-oxoundecyl)sulfonylnonadecan-2-one;bis(1-(6-oxooctylsulfonyl)heptadecan-2-one)
CID 157381065
N-butylsulfonylhexadecanamide
CID 58954596
1-(4-ethylpiperidin-1-yl)octan-1-one
CID 166490088
methyl 2-(1-hexanoylpiperidin-4-yl)acetate
CID 94830715
methyl 1-heptanoylpiperidine-4-carboxylate
CID 43423316
3-(1-octadec-9-enoylpiperidin-4-yl)propyl acetate
CID 154093740
1-[4-(bromomethyl)piperidin-1-yl]nonan-1-one
CID 80677529
1-(4-aminopiperidin-1-yl)nonan-1-one
CID 65449656
6-amino-1-(4-butylpiperidin-1-yl)hexan-1-one
CID 170126914
4-(2-methoxyethyl)-1-octylpiperidine
CID 134254922
N-[6-(2-aminooxyethylamino)-6-oxohexyl]sulfonylhexadecanamide
CID 88573346

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(2-methoxyethyl)piperidin-1-yl]-6-oxohexyl]sulfonylhexadecanamide?
The IUPAC name of N-[6-[4-(2-methoxyethyl)piperidin-1-yl]-6-oxohexyl]sulfonylhexadecanamide (CID 90441673) is N-[6-[4-(2-methoxyethyl)piperidin-1-yl]-6-oxohexyl]sulfonylhexadecanamide.
What is the SMILES notation for N-[6-[4-(2-methoxyethyl)piperidin-1-yl]-6-oxohexyl]sulfonylhexadecanamide?
The canonical SMILES for N-[6-[4-(2-methoxyethyl)piperidin-1-yl]-6-oxohexyl]sulfonylhexadecanamide is CCCCCCCCCCCCCCCC(=O)NS(=O)(=O)CCCCCC(=O)N1CCC(CCOC)CC1.
What is the InChIKey of N-[6-[4-(2-methoxyethyl)piperidin-1-yl]-6-oxohexyl]sulfonylhexadecanamide?
The InChIKey is NPVOYPBFTGUPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58N2O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-29(33)31-38(35,36)27-18-15-17-20-30(34)32-24-21-28(22-25-32)23-26-37-2/h28H,3-27H2,1-2H3,(H,31,33).
What are the key properties of N-[6-[4-(2-methoxyethyl)piperidin-1-yl]-6-oxohexyl]sulfonylhexadecanamide?
N-[6-[4-(2-methoxyethyl)piperidin-1-yl]-6-oxohexyl]sulfonylhexadecanamide has a molecular weight of 558.87 g/mol, XLogP of 6.75, 24 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(2-methoxyethyl)piperidin-1-yl]-6-oxohexyl]sulfonylhexadecanamide is sourced from PubChem (CID 90441673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).