N-(4-aminophenyl)-2-(3-methylbutan-2-ylsulfinyl)acetamide

C13H20N2O2S — CID 107753657

IUPACN-(4-aminophenyl)-2-(3-methylbutan-2-ylsulfinyl)acetamide
SMILESCC(C)C(C)S(=O)CC(=O)Nc1ccc(N)cc1
InChIInChI=1S/C13H20N2O2S/c1-9(2)10(3)18(17)8-13(16)15-12-6-4-11(14)5-7-12/h4-7,9-10H,8,14H2,1-3H3,(H,15,16)
InChIKeyPBMKFDNKLWOAJI-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.00
Rot. Bonds5

About N-(4-aminophenyl)-2-(3-methylbutan-2-ylsulfinyl)acetamide

N-(4-aminophenyl)-2-(3-methylbutan-2-ylsulfinyl)acetamide (PubChem CID 107753657) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is N-(4-aminophenyl)-2-(3-methylbutan-2-ylsulfinyl)acetamide.

Molecular Properties

Compound NameN-(4-aminophenyl)-2-(3-methylbutan-2-ylsulfinyl)acetamide
PubChem CID107753657
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC NameN-(4-aminophenyl)-2-(3-methylbutan-2-ylsulfinyl)acetamide
SMILESCC(C)C(C)S(=O)CC(=O)Nc1ccc(N)cc1
InChIInChI=1S/C13H20N2O2S/c1-9(2)10(3)18(17)8-13(16)15-12-6-4-11(14)5-7-12/h4-7,9-10H,8,14H2,1-3H3,(H,15,16)
InChIKeyPBMKFDNKLWOAJI-UHFFFAOYSA-N
XLogP2.00
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-methylanilino)-2-oxoethyl]sulfinylpropanoic acid
CID 54883354
N-(4-aminophenyl)-2-(3-methoxypropylsulfinyl)acetamide
CID 63855766
4-(3-methylbutan-2-ylsulfinylmethyl)aniline
CID 107753664
(2R)-N-(4-aminophenyl)-2-fluoropropanamide
CID 131168097
N-(3-amino-4-chlorophenyl)-3-(3-methylbutan-2-ylsulfinyl)propanamide
CID 107753655
N-(4-aminophenyl)-2-(2-methoxyphenyl)sulfinylacetamide
CID 61289994
N-(4-aminophenyl)-4-methylsulfinylbutanamide
CID 61288283
N-(4-aminophenyl)-3-(diethylamino)butanamide
CID 57129481
N-(4-aminophenyl)-2-chloroacetamide
CID 17325387
N-(4-aminophenyl)-2-methylsulfonylacetamide
CID 61025052
4-amino-N-(4-aminophenyl)butanamide
CID 90105668
N-(5-amino-2-fluorophenyl)-2-propan-2-ylsulfinylacetamide
CID 61286626

Frequently Asked Questions

What is the IUPAC name of N-(4-aminophenyl)-2-(3-methylbutan-2-ylsulfinyl)acetamide?
The IUPAC name of N-(4-aminophenyl)-2-(3-methylbutan-2-ylsulfinyl)acetamide (CID 107753657) is N-(4-aminophenyl)-2-(3-methylbutan-2-ylsulfinyl)acetamide.
What is the SMILES notation for N-(4-aminophenyl)-2-(3-methylbutan-2-ylsulfinyl)acetamide?
The canonical SMILES for N-(4-aminophenyl)-2-(3-methylbutan-2-ylsulfinyl)acetamide is CC(C)C(C)S(=O)CC(=O)Nc1ccc(N)cc1.
What is the InChIKey of N-(4-aminophenyl)-2-(3-methylbutan-2-ylsulfinyl)acetamide?
The InChIKey is PBMKFDNKLWOAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-9(2)10(3)18(17)8-13(16)15-12-6-4-11(14)5-7-12/h4-7,9-10H,8,14H2,1-3H3,(H,15,16).
What are the key properties of N-(4-aminophenyl)-2-(3-methylbutan-2-ylsulfinyl)acetamide?
N-(4-aminophenyl)-2-(3-methylbutan-2-ylsulfinyl)acetamide has a molecular weight of 268.38 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminophenyl)-2-(3-methylbutan-2-ylsulfinyl)acetamide is sourced from PubChem (CID 107753657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).