4-(4-ethoxyphenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanamide

C17H25NO5S — CID 8849501

IUPAC4-(4-ethoxyphenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanamide
SMILESCCOc1ccc(OCCCC(=O)N[C@@]2(C)CCS(=O)(=O)C2)cc1
InChIInChI=1S/C17H25NO5S/c1-3-22-14-6-8-15(9-7-14)23-11-4-5-16(19)18-17(2)10-12-24(20,21)13-17/h6-9H,3-5,10-13H2,1-2H3,(H,18,19)/t17-/m0/s1
InChIKeyVYXVHHUVSGAUNF-KRWDZBQOSA-N
MW355.46 g/mol
LogP1.94
Rot. Bonds8

About 4-(4-ethoxyphenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanamide

4-(4-ethoxyphenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanamide (PubChem CID 8849501) has the molecular formula C17H25NO5S and a molecular weight of 355.46 g/mol. Its IUPAC name is 4-(4-ethoxyphenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanamide.

Molecular Properties

Compound Name4-(4-ethoxyphenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanamide
PubChem CID8849501
Molecular FormulaC17H25NO5S
Molecular Weight355.46 g/mol
Exact Mass355.15
IUPAC Name4-(4-ethoxyphenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanamide
SMILESCCOc1ccc(OCCCC(=O)N[C@@]2(C)CCS(=O)(=O)C2)cc1
InChIInChI=1S/C17H25NO5S/c1-3-22-14-6-8-15(9-7-14)23-11-4-5-16(19)18-17(2)10-12-24(20,21)13-17/h6-9H,3-5,10-13H2,1-2H3,(H,18,19)/t17-/m0/s1
InChIKeyVYXVHHUVSGAUNF-KRWDZBQOSA-N
XLogP1.94
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-tert-butylphenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanamide
CID 8571377
N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(4-propan-2-ylphenoxy)propanamide
CID 95151921
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 8580606
5-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)pentanamide
CID 43697288
2-[2-(4-chlorophenoxy)ethyl-methylamino]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 46614584
5-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-5-oxopentanoic acid
CID 60940763
4-(3-methylbutoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 51146186
2-(2-ethoxyanilino)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 30705980
5-amino-N-(3-methyl-1,1-dioxothiolan-3-yl)hexanamide
CID 82848148
3-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
CID 43697281
2-(3,5-dichlorophenoxy)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 7848446
2-(3-chlorophenoxy)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 7818825

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyphenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanamide?
The IUPAC name of 4-(4-ethoxyphenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanamide (CID 8849501) is 4-(4-ethoxyphenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanamide.
What is the SMILES notation for 4-(4-ethoxyphenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanamide?
The canonical SMILES for 4-(4-ethoxyphenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanamide is CCOc1ccc(OCCCC(=O)N[C@@]2(C)CCS(=O)(=O)C2)cc1.
What is the InChIKey of 4-(4-ethoxyphenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanamide?
The InChIKey is VYXVHHUVSGAUNF-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H25NO5S/c1-3-22-14-6-8-15(9-7-14)23-11-4-5-16(19)18-17(2)10-12-24(20,21)13-17/h6-9H,3-5,10-13H2,1-2H3,(H,18,19)/t17-/m0/s1.
What are the key properties of 4-(4-ethoxyphenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanamide?
4-(4-ethoxyphenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanamide has a molecular weight of 355.46 g/mol, XLogP of 1.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyphenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanamide is sourced from PubChem (CID 8849501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).