N-(4-aminophenyl)-2-(3-methoxypropylsulfinyl)acetamide

C12H18N2O3S — CID 63855766

IUPACN-(4-aminophenyl)-2-(3-methoxypropylsulfinyl)acetamide
SMILESCOCCCS(=O)CC(=O)Nc1ccc(N)cc1
InChIInChI=1S/C12H18N2O3S/c1-17-7-2-8-18(16)9-12(15)14-11-5-3-10(13)4-6-11/h3-6H,2,7-9,13H2,1H3,(H,14,15)
InChIKeyHMDFDYQZEGFHKZ-UHFFFAOYSA-N
MW270.35 g/mol
LogP0.99
Rot. Bonds7

About N-(4-aminophenyl)-2-(3-methoxypropylsulfinyl)acetamide

N-(4-aminophenyl)-2-(3-methoxypropylsulfinyl)acetamide (PubChem CID 63855766) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is N-(4-aminophenyl)-2-(3-methoxypropylsulfinyl)acetamide.

Molecular Properties

Compound NameN-(4-aminophenyl)-2-(3-methoxypropylsulfinyl)acetamide
PubChem CID63855766
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC NameN-(4-aminophenyl)-2-(3-methoxypropylsulfinyl)acetamide
SMILESCOCCCS(=O)CC(=O)Nc1ccc(N)cc1
InChIInChI=1S/C12H18N2O3S/c1-17-7-2-8-18(16)9-12(15)14-11-5-3-10(13)4-6-11/h3-6H,2,7-9,13H2,1H3,(H,14,15)
InChIKeyHMDFDYQZEGFHKZ-UHFFFAOYSA-N
XLogP0.99
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(3-aminophenyl)-2-(2-methoxyethylsulfinyl)acetamide
CID 61288850
N-(4-aminophenyl)-2-(2-methoxyethoxy)acetamide;hydrochloride
CID 91844892
N-(4-aminophenyl)-4-pentylsulfinylbutanamide
CID 107753588
N-(4-amino-2-chlorophenyl)-3-(3-methoxypropylsulfinyl)propanamide
CID 63856685
N-(4-aminophenyl)-4-[ethyl(2-methoxyethyl)amino]butanamide
CID 61444637
N-(4-aminophenyl)-2-(3-methylbutan-2-ylsulfinyl)acetamide
CID 107753657
N-(4-aminophenyl)-4-methylsulfinylbutanamide
CID 61288283
N-(4-aminophenyl)-2-(2-methoxyphenyl)sulfinylacetamide
CID 61289994
2-butylsulfinyl-N-(4-cyanophenyl)acetamide
CID 64692326
N-(3-amino-4-chlorophenyl)-2-butylsulfinylacetamide
CID 61287224
2-[(S)-2-hydroxyethylsulfinyl]-N-(4-methylphenyl)acetamide
CID 97340010
4-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfinylpropoxy]benzoic acid
CID 123098657

Frequently Asked Questions

What is the IUPAC name of N-(4-aminophenyl)-2-(3-methoxypropylsulfinyl)acetamide?
The IUPAC name of N-(4-aminophenyl)-2-(3-methoxypropylsulfinyl)acetamide (CID 63855766) is N-(4-aminophenyl)-2-(3-methoxypropylsulfinyl)acetamide.
What is the SMILES notation for N-(4-aminophenyl)-2-(3-methoxypropylsulfinyl)acetamide?
The canonical SMILES for N-(4-aminophenyl)-2-(3-methoxypropylsulfinyl)acetamide is COCCCS(=O)CC(=O)Nc1ccc(N)cc1.
What is the InChIKey of N-(4-aminophenyl)-2-(3-methoxypropylsulfinyl)acetamide?
The InChIKey is HMDFDYQZEGFHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-17-7-2-8-18(16)9-12(15)14-11-5-3-10(13)4-6-11/h3-6H,2,7-9,13H2,1H3,(H,14,15).
What are the key properties of N-(4-aminophenyl)-2-(3-methoxypropylsulfinyl)acetamide?
N-(4-aminophenyl)-2-(3-methoxypropylsulfinyl)acetamide has a molecular weight of 270.35 g/mol, XLogP of 0.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminophenyl)-2-(3-methoxypropylsulfinyl)acetamide is sourced from PubChem (CID 63855766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).