2-[(S)-(5-acetyl-2-methoxyphenyl)methylsulfinyl]-N-pentylacetamide

C17H25NO4S — CID 97098338

IUPAC2-[(S)-(5-acetyl-2-methoxyphenyl)methylsulfinyl]-N-pentylacetamide
SMILESCCCCCNC(=O)C[S@@](=O)Cc1cc(C(C)=O)ccc1OC
InChIInChI=1S/C17H25NO4S/c1-4-5-6-9-18-17(20)12-23(21)11-15-10-14(13(2)19)7-8-16(15)22-3/h7-8,10H,4-6,9,11-12H2,1-3H3,(H,18,20)/t23-/m0/s1
InChIKeyMJPZIOMCBFMEHX-QHCPKHFHSA-N
MW339.46 g/mol
LogP2.45
Rot. Bonds10

About 2-[(S)-(5-acetyl-2-methoxyphenyl)methylsulfinyl]-N-pentylacetamide

2-[(S)-(5-acetyl-2-methoxyphenyl)methylsulfinyl]-N-pentylacetamide (PubChem CID 97098338) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is 2-[(S)-(5-acetyl-2-methoxyphenyl)methylsulfinyl]-N-pentylacetamide.

Molecular Properties

Compound Name2-[(S)-(5-acetyl-2-methoxyphenyl)methylsulfinyl]-N-pentylacetamide
PubChem CID97098338
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Name2-[(S)-(5-acetyl-2-methoxyphenyl)methylsulfinyl]-N-pentylacetamide
SMILESCCCCCNC(=O)C[S@@](=O)Cc1cc(C(C)=O)ccc1OC
InChIInChI=1S/C17H25NO4S/c1-4-5-6-9-18-17(20)12-23(21)11-15-10-14(13(2)19)7-8-16(15)22-3/h7-8,10H,4-6,9,11-12H2,1-3H3,(H,18,20)/t23-/m0/s1
InChIKeyMJPZIOMCBFMEHX-QHCPKHFHSA-N
XLogP2.45
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5-acetyl-2-methoxyphenyl)-N-pentylacetamide
CID 78791662
2-(5-acetyl-2-methoxyphenyl)-N-(3-aminopropyl)acetamide
CID 119404836
2-(5-acetyl-2-methoxyphenyl)-N-(3-ethoxypropyl)acetamide
CID 78789004
2-(5-acetyl-2-methoxyphenyl)-N-[3-(methylamino)propyl]acetamide;hydrochloride
CID 119429487
1-[3-[[(S)-(3,5-dimethylphenyl)methylsulfinyl]methyl]-4-methoxyphenyl]ethanone
CID 95169203
1-[3-(butoxymethyl)-4-methoxyphenyl]ethanone
CID 43789546
N-butyl-2-[(2-methylphenyl)methylsulfinyl]acetamide
CID 47022755
N-heptyl-2-(2-methoxyphenyl)acetamide
CID 3375995
3,4-dimethoxy-N-octadecylbenzamide
CID 20530777
1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanone
CID 4689851
2-(5-acetyl-2-methoxyphenyl)acetic acid
CID 2535148
(5-acetyl-2-methoxyphenyl)methyl 6-(carbamoylamino)hexanoate
CID 8860206

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(5-acetyl-2-methoxyphenyl)methylsulfinyl]-N-pentylacetamide?
The IUPAC name of 2-[(S)-(5-acetyl-2-methoxyphenyl)methylsulfinyl]-N-pentylacetamide (CID 97098338) is 2-[(S)-(5-acetyl-2-methoxyphenyl)methylsulfinyl]-N-pentylacetamide.
What is the SMILES notation for 2-[(S)-(5-acetyl-2-methoxyphenyl)methylsulfinyl]-N-pentylacetamide?
The canonical SMILES for 2-[(S)-(5-acetyl-2-methoxyphenyl)methylsulfinyl]-N-pentylacetamide is CCCCCNC(=O)C[S@@](=O)Cc1cc(C(C)=O)ccc1OC.
What is the InChIKey of 2-[(S)-(5-acetyl-2-methoxyphenyl)methylsulfinyl]-N-pentylacetamide?
The InChIKey is MJPZIOMCBFMEHX-QHCPKHFHSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-4-5-6-9-18-17(20)12-23(21)11-15-10-14(13(2)19)7-8-16(15)22-3/h7-8,10H,4-6,9,11-12H2,1-3H3,(H,18,20)/t23-/m0/s1.
What are the key properties of 2-[(S)-(5-acetyl-2-methoxyphenyl)methylsulfinyl]-N-pentylacetamide?
2-[(S)-(5-acetyl-2-methoxyphenyl)methylsulfinyl]-N-pentylacetamide has a molecular weight of 339.46 g/mol, XLogP of 2.45, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-(5-acetyl-2-methoxyphenyl)methylsulfinyl]-N-pentylacetamide is sourced from PubChem (CID 97098338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).