N-[2-amino-4-(benzenesulfinyl)phenyl]-2-methylpropanamide

C16H18N2O2S — CID 70625096

IUPACN-[2-amino-4-(benzenesulfinyl)phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(S(=O)c2ccccc2)cc1N
InChIInChI=1S/C16H18N2O2S/c1-11(2)16(19)18-15-9-8-13(10-14(15)17)21(20)12-6-4-3-5-7-12/h3-11H,17H2,1-2H3,(H,18,19)
InChIKeyWLGOXDXYZUCITI-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.03
Rot. Bonds4

About N-[2-amino-4-(benzenesulfinyl)phenyl]-2-methylpropanamide

N-[2-amino-4-(benzenesulfinyl)phenyl]-2-methylpropanamide (PubChem CID 70625096) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is N-[2-amino-4-(benzenesulfinyl)phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-amino-4-(benzenesulfinyl)phenyl]-2-methylpropanamide
PubChem CID70625096
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC NameN-[2-amino-4-(benzenesulfinyl)phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(S(=O)c2ccccc2)cc1N
InChIInChI=1S/C16H18N2O2S/c1-11(2)16(19)18-15-9-8-13(10-14(15)17)21(20)12-6-4-3-5-7-12/h3-11H,17H2,1-2H3,(H,18,19)
InChIKeyWLGOXDXYZUCITI-UHFFFAOYSA-N
XLogP3.03
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.03
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

1-[2-amino-4-(benzenesulfinyl)phenyl]-3-(2-methoxyethyl)urea
CID 54379508
N-(2-amino-4-hydroxyphenyl)-2-methylpropanamide
CID 107697096
2-[2-amino-4-(benzenesulfinyl)phenyl]-N-phenylacetamide
CID 54355514
N-[2-amino-5-(benzenesulfinyl)phenyl]propanamide
CID 21438501
N-[2-amino-4-(3-butylphenyl)sulfinylphenyl]acetamide
CID 70626035
N-(2-aminophenyl)-2-(4-methylphenyl)sulfinylpropanamide
CID 61302211
N-(2-aminophenyl)-2-methylpropanamide;N-hydroxy-2-methylpropanamide;N-methoxy-2-methylpropanamide
CID 163775440
N-(2-aminophenyl)-2-methylpropanamide;N-hydroxy-2-methylpropanamide;methane;N-methoxy-2-methylpropanamide
CID 159487082
N-(4-amino-2-methylphenyl)-2-methylpropanamide
CID 960642
1-(benzenesulfinyl)-4-[4-[4-(benzenesulfinyl)phenyl]sulfinylphenyl]sulfinylbenzene
CID 102303456
N-(2-amino-4-fluorophenyl)-2-phenoxypropanamide
CID 16789399
N-(2-amino-5-fluorophenyl)-2-methylpropanamide
CID 63257469

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-4-(benzenesulfinyl)phenyl]-2-methylpropanamide?
The IUPAC name of N-[2-amino-4-(benzenesulfinyl)phenyl]-2-methylpropanamide (CID 70625096) is N-[2-amino-4-(benzenesulfinyl)phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-amino-4-(benzenesulfinyl)phenyl]-2-methylpropanamide?
The canonical SMILES for N-[2-amino-4-(benzenesulfinyl)phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1ccc(S(=O)c2ccccc2)cc1N.
What is the InChIKey of N-[2-amino-4-(benzenesulfinyl)phenyl]-2-methylpropanamide?
The InChIKey is WLGOXDXYZUCITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-11(2)16(19)18-15-9-8-13(10-14(15)17)21(20)12-6-4-3-5-7-12/h3-11H,17H2,1-2H3,(H,18,19).
What are the key properties of N-[2-amino-4-(benzenesulfinyl)phenyl]-2-methylpropanamide?
N-[2-amino-4-(benzenesulfinyl)phenyl]-2-methylpropanamide has a molecular weight of 302.40 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-4-(benzenesulfinyl)phenyl]-2-methylpropanamide is sourced from PubChem (CID 70625096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).