N-(3-aminophenyl)-2-tert-butylsulfinylacetamide

C12H18N2O2S — CID 61304416

IUPACN-(3-aminophenyl)-2-tert-butylsulfinylacetamide
SMILESCC(C)(C)S(=O)CC(=O)Nc1cccc(N)c1
InChIInChI=1S/C12H18N2O2S/c1-12(2,3)17(16)8-11(15)14-10-6-4-5-9(13)7-10/h4-7H,8,13H2,1-3H3,(H,14,15)
InChIKeyDADWKVWRDSDFQC-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.75
Rot. Bonds3

About N-(3-aminophenyl)-2-tert-butylsulfinylacetamide

N-(3-aminophenyl)-2-tert-butylsulfinylacetamide (PubChem CID 61304416) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is N-(3-aminophenyl)-2-tert-butylsulfinylacetamide.

Molecular Properties

Compound NameN-(3-aminophenyl)-2-tert-butylsulfinylacetamide
PubChem CID61304416
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC NameN-(3-aminophenyl)-2-tert-butylsulfinylacetamide
SMILESCC(C)(C)S(=O)CC(=O)Nc1cccc(N)c1
InChIInChI=1S/C12H18N2O2S/c1-12(2,3)17(16)8-11(15)14-10-6-4-5-9(13)7-10/h4-7H,8,13H2,1-3H3,(H,14,15)
InChIKeyDADWKVWRDSDFQC-UHFFFAOYSA-N
XLogP1.75
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(aminomethyl)phenyl]-2-tert-butylsulfinylacetamide
CID 81329339
N-(3-aminophenyl)-2-(2-methylphenyl)sulfinylacetamide
CID 61286825
N-(3-aminophenyl)-2-(2-methoxyethylsulfinyl)acetamide
CID 61288850
N-(3-aminophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 28995366
N-(3-aminophenyl)-3-(benzenesulfinyl)propanamide
CID 61303387
methyl 4-(3-aminoanilino)-2,2-dimethyl-4-oxobutanoate
CID 13456459
2-(4-aminophenyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]acetamide;hydrochloride
CID 119789984
N-(3-aminophenyl)-2-methoxyacetamide
CID 11137720
N-(3-aminophenyl)-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]acetamide
CID 79384491
N-(3-aminophenyl)-4-[(2-methylpropan-2-yl)oxy]butanamide
CID 28995330
N-(3-aminophenyl)-2-[3,3-dimethylbutan-2-yl(methyl)amino]acetamide
CID 55006642
N-(3-aminophenyl)acetamide;hydrate;hydrochloride
CID 91872080

Frequently Asked Questions

What is the IUPAC name of N-(3-aminophenyl)-2-tert-butylsulfinylacetamide?
The IUPAC name of N-(3-aminophenyl)-2-tert-butylsulfinylacetamide (CID 61304416) is N-(3-aminophenyl)-2-tert-butylsulfinylacetamide.
What is the SMILES notation for N-(3-aminophenyl)-2-tert-butylsulfinylacetamide?
The canonical SMILES for N-(3-aminophenyl)-2-tert-butylsulfinylacetamide is CC(C)(C)S(=O)CC(=O)Nc1cccc(N)c1.
What is the InChIKey of N-(3-aminophenyl)-2-tert-butylsulfinylacetamide?
The InChIKey is DADWKVWRDSDFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-12(2,3)17(16)8-11(15)14-10-6-4-5-9(13)7-10/h4-7H,8,13H2,1-3H3,(H,14,15).
What are the key properties of N-(3-aminophenyl)-2-tert-butylsulfinylacetamide?
N-(3-aminophenyl)-2-tert-butylsulfinylacetamide has a molecular weight of 254.35 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminophenyl)-2-tert-butylsulfinylacetamide is sourced from PubChem (CID 61304416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).