2-[(3-amino-5-methoxyphenyl)methylsulfinyl]-N-methylacetamide

C11H16N2O3S — CID 114231851

IUPAC2-[(3-amino-5-methoxyphenyl)methylsulfinyl]-N-methylacetamide
SMILESCNC(=O)CS(=O)Cc1cc(N)cc(OC)c1
InChIInChI=1S/C11H16N2O3S/c1-13-11(14)7-17(15)6-8-3-9(12)5-10(4-8)16-2/h3-5H,6-7,12H2,1-2H3,(H,13,14)
InChIKeyCBSNAVLDNAUADV-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.27
Rot. Bonds5

About 2-[(3-amino-5-methoxyphenyl)methylsulfinyl]-N-methylacetamide

2-[(3-amino-5-methoxyphenyl)methylsulfinyl]-N-methylacetamide (PubChem CID 114231851) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-[(3-amino-5-methoxyphenyl)methylsulfinyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(3-amino-5-methoxyphenyl)methylsulfinyl]-N-methylacetamide
PubChem CID114231851
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name2-[(3-amino-5-methoxyphenyl)methylsulfinyl]-N-methylacetamide
SMILESCNC(=O)CS(=O)Cc1cc(N)cc(OC)c1
InChIInChI=1S/C11H16N2O3S/c1-13-11(14)7-17(15)6-8-3-9(12)5-10(4-8)16-2/h3-5H,6-7,12H2,1-2H3,(H,13,14)
InChIKeyCBSNAVLDNAUADV-UHFFFAOYSA-N
XLogP0.27
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-5-(3-methylbutylsulfinylmethyl)aniline
CID 107753943
2-[(3-amino-5-methoxyphenyl)methyl-ethylamino]-N-methylacetamide
CID 81149931
methyl 2-[(3-amino-5-methoxyphenyl)methylsulfonyl]acetate
CID 81154697
3-methoxy-5-[(4-nitrophenyl)sulfinylmethyl]aniline
CID 81145310
3-[(2-fluorophenyl)sulfinylmethyl]-5-methoxyaniline
CID 81155330
3-[(3,4-difluorophenyl)sulfinylmethyl]-5-methoxyaniline
CID 81155187
3-(3-amino-5-methoxyphenyl)-2-methylpropanoic acid
CID 84676800
3-(fluoromethyl)-5-methoxyaniline
CID 90226418
ethyl 6-(3-amino-5-methoxyphenyl)-2,4-dioxohexanoate
CID 163787542
1-[(3-amino-5-methoxyphenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106317866
ethyl 4-[(3-amino-5-methoxyphenyl)methyl]piperazine-1-carboxylate
CID 107876878
4-[(3-amino-5-methoxyphenyl)methyl-methylamino]butan-2-ol
CID 113499528

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-5-methoxyphenyl)methylsulfinyl]-N-methylacetamide?
The IUPAC name of 2-[(3-amino-5-methoxyphenyl)methylsulfinyl]-N-methylacetamide (CID 114231851) is 2-[(3-amino-5-methoxyphenyl)methylsulfinyl]-N-methylacetamide.
What is the SMILES notation for 2-[(3-amino-5-methoxyphenyl)methylsulfinyl]-N-methylacetamide?
The canonical SMILES for 2-[(3-amino-5-methoxyphenyl)methylsulfinyl]-N-methylacetamide is CNC(=O)CS(=O)Cc1cc(N)cc(OC)c1.
What is the InChIKey of 2-[(3-amino-5-methoxyphenyl)methylsulfinyl]-N-methylacetamide?
The InChIKey is CBSNAVLDNAUADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-13-11(14)7-17(15)6-8-3-9(12)5-10(4-8)16-2/h3-5H,6-7,12H2,1-2H3,(H,13,14).
What are the key properties of 2-[(3-amino-5-methoxyphenyl)methylsulfinyl]-N-methylacetamide?
2-[(3-amino-5-methoxyphenyl)methylsulfinyl]-N-methylacetamide has a molecular weight of 256.33 g/mol, XLogP of 0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-5-methoxyphenyl)methylsulfinyl]-N-methylacetamide is sourced from PubChem (CID 114231851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).