N-[3-[3-[tert-butylsulfinyl(methyl)amino]oxetan-3-yl]phenyl]-3-oxobutanamide

C18H26N2O4S — CID 166844775

IUPACN-[3-[3-[tert-butylsulfinyl(methyl)amino]oxetan-3-yl]phenyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1cccc(C2(N(C)S(=O)C(C)(C)C)COC2)c1
InChIInChI=1S/C18H26N2O4S/c1-13(21)9-16(22)19-15-8-6-7-14(10-15)18(11-24-12-18)20(5)25(23)17(2,3)4/h6-8,10H,9,11-12H2,1-5H3,(H,19,22)
InChIKeyYLXCSKVODYQALH-UHFFFAOYSA-N
MW366.48 g/mol
LogP2.22
Rot. Bonds6

About N-[3-[3-[tert-butylsulfinyl(methyl)amino]oxetan-3-yl]phenyl]-3-oxobutanamide

N-[3-[3-[tert-butylsulfinyl(methyl)amino]oxetan-3-yl]phenyl]-3-oxobutanamide (PubChem CID 166844775) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is N-[3-[3-[tert-butylsulfinyl(methyl)amino]oxetan-3-yl]phenyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-[3-[3-[tert-butylsulfinyl(methyl)amino]oxetan-3-yl]phenyl]-3-oxobutanamide
PubChem CID166844775
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC NameN-[3-[3-[tert-butylsulfinyl(methyl)amino]oxetan-3-yl]phenyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1cccc(C2(N(C)S(=O)C(C)(C)C)COC2)c1
InChIInChI=1S/C18H26N2O4S/c1-13(21)9-16(22)19-15-8-6-7-14(10-15)18(11-24-12-18)20(5)25(23)17(2,3)4/h6-8,10H,9,11-12H2,1-5H3,(H,19,22)
InChIKeyYLXCSKVODYQALH-UHFFFAOYSA-N
XLogP2.22
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-[3-[3-[tert-butylsulfinyl(methyl)amino]oxetan-3-yl]phenyl]-3-oxobutanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[tert-butylsulfinyl(methyl)amino]oxetan-3-yl]phenyl]-3-oxobutanamide?
The IUPAC name of N-[3-[3-[tert-butylsulfinyl(methyl)amino]oxetan-3-yl]phenyl]-3-oxobutanamide (CID 166844775) is N-[3-[3-[tert-butylsulfinyl(methyl)amino]oxetan-3-yl]phenyl]-3-oxobutanamide.
What is the SMILES notation for N-[3-[3-[tert-butylsulfinyl(methyl)amino]oxetan-3-yl]phenyl]-3-oxobutanamide?
The canonical SMILES for N-[3-[3-[tert-butylsulfinyl(methyl)amino]oxetan-3-yl]phenyl]-3-oxobutanamide is CC(=O)CC(=O)Nc1cccc(C2(N(C)S(=O)C(C)(C)C)COC2)c1.
What is the InChIKey of N-[3-[3-[tert-butylsulfinyl(methyl)amino]oxetan-3-yl]phenyl]-3-oxobutanamide?
The InChIKey is YLXCSKVODYQALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4S/c1-13(21)9-16(22)19-15-8-6-7-14(10-15)18(11-24-12-18)20(5)25(23)17(2,3)4/h6-8,10H,9,11-12H2,1-5H3,(H,19,22).
What are the key properties of N-[3-[3-[tert-butylsulfinyl(methyl)amino]oxetan-3-yl]phenyl]-3-oxobutanamide?
N-[3-[3-[tert-butylsulfinyl(methyl)amino]oxetan-3-yl]phenyl]-3-oxobutanamide has a molecular weight of 366.48 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[tert-butylsulfinyl(methyl)amino]oxetan-3-yl]phenyl]-3-oxobutanamide is sourced from PubChem (CID 166844775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).