4-(3-methylbutoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide

C17H25NO4S — CID 51146186

IUPAC4-(3-methylbutoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
SMILESCC(C)CCOc1ccc(C(=O)NC2(C)CCS(=O)(=O)C2)cc1
InChIInChI=1S/C17H25NO4S/c1-13(2)8-10-22-15-6-4-14(5-7-15)16(19)18-17(3)9-11-23(20,21)12-17/h4-7,13H,8-12H2,1-3H3,(H,18,19)
InChIKeyDMWMUVBYGUJAQS-UHFFFAOYSA-N
MW339.46 g/mol
LogP2.42
Rot. Bonds6

About 4-(3-methylbutoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide

4-(3-methylbutoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide (PubChem CID 51146186) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is 4-(3-methylbutoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide.

Molecular Properties

Compound Name4-(3-methylbutoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
PubChem CID51146186
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Name4-(3-methylbutoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
SMILESCC(C)CCOc1ccc(C(=O)NC2(C)CCS(=O)(=O)C2)cc1
InChIInChI=1S/C17H25NO4S/c1-13(2)8-10-22-15-6-4-14(5-7-15)16(19)18-17(3)9-11-23(20,21)12-17/h4-7,13H,8-12H2,1-3H3,(H,18,19)
InChIKeyDMWMUVBYGUJAQS-UHFFFAOYSA-N
XLogP2.42
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 60716553
N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(4-propan-2-ylphenoxy)propanamide
CID 95151921
4-(methoxymethyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 43020389
4-(4-ethoxyphenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanamide
CID 8849501
N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-4-methylsulfanylbenzamide
CID 30415077
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 8580606
2-[[4-(3-methylbutoxy)benzoyl]amino]acetate
CID 6944071
2-hydroxy-N'-[4-(3-methylbutoxy)benzoyl]benzohydrazide
CID 27693938
4-butoxy-N'-[4-(3-methylbutoxy)benzoyl]benzohydrazide
CID 4936465
2-[2-(4-chlorophenoxy)ethyl-methylamino]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 46614584
N-(3-hydroxypropyl)-4-(3-methylbutoxy)benzamide
CID 78796548
N-cyclopentyl-4-(3-methylbutoxy)benzamide
CID 4948351

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide?
The IUPAC name of 4-(3-methylbutoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide (CID 51146186) is 4-(3-methylbutoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide.
What is the SMILES notation for 4-(3-methylbutoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide?
The canonical SMILES for 4-(3-methylbutoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide is CC(C)CCOc1ccc(C(=O)NC2(C)CCS(=O)(=O)C2)cc1.
What is the InChIKey of 4-(3-methylbutoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide?
The InChIKey is DMWMUVBYGUJAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-13(2)8-10-22-15-6-4-14(5-7-15)16(19)18-17(3)9-11-23(20,21)12-17/h4-7,13H,8-12H2,1-3H3,(H,18,19).
What are the key properties of 4-(3-methylbutoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide?
4-(3-methylbutoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide has a molecular weight of 339.46 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide is sourced from PubChem (CID 51146186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).