N-(3-amino-2-methylphenyl)-4-tert-butylsulfinylbutanamide

C15H24N2O2S — CID 61304602

IUPACN-(3-amino-2-methylphenyl)-4-tert-butylsulfinylbutanamide
SMILESCc1c(N)cccc1NC(=O)CCCS(=O)C(C)(C)C
InChIInChI=1S/C15H24N2O2S/c1-11-12(16)7-5-8-13(11)17-14(18)9-6-10-20(19)15(2,3)4/h5,7-8H,6,9-10,16H2,1-4H3,(H,17,18)
InChIKeyZWXLBDULBXIIMD-UHFFFAOYSA-N
MW296.44 g/mol
LogP2.84
Rot. Bonds5

About N-(3-amino-2-methylphenyl)-4-tert-butylsulfinylbutanamide

N-(3-amino-2-methylphenyl)-4-tert-butylsulfinylbutanamide (PubChem CID 61304602) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is N-(3-amino-2-methylphenyl)-4-tert-butylsulfinylbutanamide.

Molecular Properties

Compound NameN-(3-amino-2-methylphenyl)-4-tert-butylsulfinylbutanamide
PubChem CID61304602
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC NameN-(3-amino-2-methylphenyl)-4-tert-butylsulfinylbutanamide
SMILESCc1c(N)cccc1NC(=O)CCCS(=O)C(C)(C)C
InChIInChI=1S/C15H24N2O2S/c1-11-12(16)7-5-8-13(11)17-14(18)9-6-10-20(19)15(2,3)4/h5,7-8H,6,9-10,16H2,1-4H3,(H,17,18)
InChIKeyZWXLBDULBXIIMD-UHFFFAOYSA-N
XLogP2.84
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(3-amino-2-methylphenyl)-4-tert-butylsulfinylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-amino-2-methylphenyl)-3-tert-butylsulfinylpropanamide
CID 61304225
N-(3-amino-2-methylphenyl)-4-propan-2-ylsulfinylbutanamide
CID 61286429
N-(3-amino-2-methylphenyl)-3-pentylsulfinylpropanamide
CID 107753558
N-(3-amino-2-methylphenyl)-4-(2-methylbutan-2-yloxy)butanamide
CID 28995516
N-(3-amino-2-methylphenyl)-4-phenylbutanamide
CID 28939602
N-(3-amino-2-methylphenyl)-3-[(2-methylpropan-2-yl)oxy]propanamide
CID 28995274
N-(5-amino-2-fluorophenyl)-4-tert-butylsulfinylbutanamide
CID 61304221
N-(3-amino-2-methylphenyl)-4-propoxybutanamide
CID 43247848
N-(3-amino-2-methylphenyl)-3-(dimethylamino)propanamide
CID 16792974
N-(2-aminophenyl)-4-ethylsulfinylbutanamide
CID 61303639
N-(3-amino-2-methylphenyl)-4-phenylmethoxybutanamide
CID 16784272
N-(3-amino-2-methylphenyl)-4-cyclopentyloxybutanamide
CID 16791407

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methylphenyl)-4-tert-butylsulfinylbutanamide?
The IUPAC name of N-(3-amino-2-methylphenyl)-4-tert-butylsulfinylbutanamide (CID 61304602) is N-(3-amino-2-methylphenyl)-4-tert-butylsulfinylbutanamide.
What is the SMILES notation for N-(3-amino-2-methylphenyl)-4-tert-butylsulfinylbutanamide?
The canonical SMILES for N-(3-amino-2-methylphenyl)-4-tert-butylsulfinylbutanamide is Cc1c(N)cccc1NC(=O)CCCS(=O)C(C)(C)C.
What is the InChIKey of N-(3-amino-2-methylphenyl)-4-tert-butylsulfinylbutanamide?
The InChIKey is ZWXLBDULBXIIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-11-12(16)7-5-8-13(11)17-14(18)9-6-10-20(19)15(2,3)4/h5,7-8H,6,9-10,16H2,1-4H3,(H,17,18).
What are the key properties of N-(3-amino-2-methylphenyl)-4-tert-butylsulfinylbutanamide?
N-(3-amino-2-methylphenyl)-4-tert-butylsulfinylbutanamide has a molecular weight of 296.44 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-methylphenyl)-4-tert-butylsulfinylbutanamide is sourced from PubChem (CID 61304602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).