N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(2-methylphenoxy)butanamide

C16H23NO4S — CID 127115901

IUPACN-(1,1-dioxothiolan-3-yl)-N-methyl-4-(2-methylphenoxy)butanamide
SMILESCc1ccccc1OCCCC(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H23NO4S/c1-13-6-3-4-7-15(13)21-10-5-8-16(18)17(2)14-9-11-22(19,20)12-14/h3-4,6-7,14H,5,8-12H2,1-2H3
InChIKeyYCPUKIQCBSDEMW-UHFFFAOYSA-N
MW325.43 g/mol
LogP1.80
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(2-methylphenoxy)butanamide

N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(2-methylphenoxy)butanamide (PubChem CID 127115901) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(2-methylphenoxy)butanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-methyl-4-(2-methylphenoxy)butanamide
PubChem CID127115901
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-methyl-4-(2-methylphenoxy)butanamide
SMILESCc1ccccc1OCCCC(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H23NO4S/c1-13-6-3-4-7-15(13)21-10-5-8-16(18)17(2)14-9-11-22(19,20)12-14/h3-4,6-7,14H,5,8-12H2,1-2H3
InChIKeyYCPUKIQCBSDEMW-UHFFFAOYSA-N
XLogP1.80
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(2-methylphenoxy)butanamide 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

[2-(N-(1,1-dioxothiolan-3-yl)anilino)-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 42985689
N-(1,1-dioxothiolan-3-yl)-3-(2-ethoxyanilino)-N-methylpropanamide
CID 109026654
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-2-(2-methylphenoxy)acetamide
CID 40643590
N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-(2-methylphenoxy)propanehydrazide
CID 8939011
N-cyclopentyl-N-ethyl-4-(2-methylphenoxy)butanamide
CID 78853312
2-[2-[(1,1-dioxothiolan-3-yl)-methylamino]ethoxy]benzoic acid
CID 20993517
3-[(2,3-dimethylphenoxy)methyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 108878420
N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-2-(2-methylphenoxy)acetamide
CID 18817893
2-(2,6-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 109001910
N-(1,1-dioxothiolan-3-yl)-2-[methyl-[3-(2-methylphenoxy)propyl]amino]acetamide
CID 60507065
3-(2,5-dimethylpyrrol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 110688958
3-(benzenesulfonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 110294969

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(2-methylphenoxy)butanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(2-methylphenoxy)butanamide (CID 127115901) is N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(2-methylphenoxy)butanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(2-methylphenoxy)butanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(2-methylphenoxy)butanamide is Cc1ccccc1OCCCC(=O)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(2-methylphenoxy)butanamide?
The InChIKey is YCPUKIQCBSDEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-13-6-3-4-7-15(13)21-10-5-8-16(18)17(2)14-9-11-22(19,20)12-14/h3-4,6-7,14H,5,8-12H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(2-methylphenoxy)butanamide?
N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(2-methylphenoxy)butanamide has a molecular weight of 325.43 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(2-methylphenoxy)butanamide is sourced from PubChem (CID 127115901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).