N-[(4-hydroxy-3-methoxyphenyl)methyl]octane-1-sulfonamide

C16H27NO4S — CID 13187585

IUPACN-[(4-hydroxy-3-methoxyphenyl)methyl]octane-1-sulfonamide
SMILESCCCCCCCCS(=O)(=O)NCc1ccc(O)c(OC)c1
InChIInChI=1S/C16H27NO4S/c1-3-4-5-6-7-8-11-22(19,20)17-13-14-9-10-15(18)16(12-14)21-2/h9-10,12,17-18H,3-8,11,13H2,1-2H3
InChIKeyOFIAVAVELIPYSE-UHFFFAOYSA-N
MW329.46 g/mol
LogP3.18
Rot. Bonds11

About N-[(4-hydroxy-3-methoxyphenyl)methyl]octane-1-sulfonamide

N-[(4-hydroxy-3-methoxyphenyl)methyl]octane-1-sulfonamide (PubChem CID 13187585) has the molecular formula C16H27NO4S and a molecular weight of 329.46 g/mol. Its IUPAC name is N-[(4-hydroxy-3-methoxyphenyl)methyl]octane-1-sulfonamide.

Molecular Properties

Compound NameN-[(4-hydroxy-3-methoxyphenyl)methyl]octane-1-sulfonamide
PubChem CID13187585
Molecular FormulaC16H27NO4S
Molecular Weight329.46 g/mol
Exact Mass329.17
IUPAC NameN-[(4-hydroxy-3-methoxyphenyl)methyl]octane-1-sulfonamide
SMILESCCCCCCCCS(=O)(=O)NCc1ccc(O)c(OC)c1
InChIInChI=1S/C16H27NO4S/c1-3-4-5-6-7-8-11-22(19,20)17-13-14-9-10-15(18)16(12-14)21-2/h9-10,12,17-18H,3-8,11,13H2,1-2H3
InChIKeyOFIAVAVELIPYSE-UHFFFAOYSA-N
XLogP3.18
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.46
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxy-3-methoxyphenyl)methyl]octane-1-sulfonamide?
The IUPAC name of N-[(4-hydroxy-3-methoxyphenyl)methyl]octane-1-sulfonamide (CID 13187585) is N-[(4-hydroxy-3-methoxyphenyl)methyl]octane-1-sulfonamide.
What is the SMILES notation for N-[(4-hydroxy-3-methoxyphenyl)methyl]octane-1-sulfonamide?
The canonical SMILES for N-[(4-hydroxy-3-methoxyphenyl)methyl]octane-1-sulfonamide is CCCCCCCCS(=O)(=O)NCc1ccc(O)c(OC)c1.
What is the InChIKey of N-[(4-hydroxy-3-methoxyphenyl)methyl]octane-1-sulfonamide?
The InChIKey is OFIAVAVELIPYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4S/c1-3-4-5-6-7-8-11-22(19,20)17-13-14-9-10-15(18)16(12-14)21-2/h9-10,12,17-18H,3-8,11,13H2,1-2H3.
What are the key properties of N-[(4-hydroxy-3-methoxyphenyl)methyl]octane-1-sulfonamide?
N-[(4-hydroxy-3-methoxyphenyl)methyl]octane-1-sulfonamide has a molecular weight of 329.46 g/mol, XLogP of 3.18, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxy-3-methoxyphenyl)methyl]octane-1-sulfonamide is sourced from PubChem (CID 13187585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).