5-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide

C16H24N2O3S — CID 120617449

IUPAC5-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide
SMILESCCCCN(C(=O)c1cc(N)ccc1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H24N2O3S/c1-3-4-8-18(14-7-9-22(20,21)11-14)16(19)15-10-13(17)6-5-12(15)2/h5-6,10,14H,3-4,7-9,11,17H2,1-2H3
InChIKeyQVGGZLBJNQJSBB-UHFFFAOYSA-N
MW324.45 g/mol
LogP2.01
Rot. Bonds5

About 5-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide

5-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide (PubChem CID 120617449) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is 5-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide.

Molecular Properties

Compound Name5-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide
PubChem CID120617449
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name5-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide
SMILESCCCCN(C(=O)c1cc(N)ccc1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H24N2O3S/c1-3-4-8-18(14-7-9-22(20,21)11-14)16(19)15-10-13(17)6-5-12(15)2/h5-6,10,14H,3-4,7-9,11,17H2,1-2H3
InChIKeyQVGGZLBJNQJSBB-UHFFFAOYSA-N
XLogP2.01
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzamide
CID 7259541
5-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-fluorobenzamide
CID 61112675
N-butyl-N-(1,1-dioxothiolan-3-yl)-5-[(4-methoxyphenyl)sulfamoyl]-2-methylbenzamide
CID 55520186
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-methyl-5-methylsulfonylbenzamide
CID 8834152
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 55596779
N-butyl-5-(diethylsulfamoyl)-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide
CID 55377218
N-butyl-3-chloro-N-(1,1-dioxothiolan-3-yl)pyridine-4-carboxamide
CID 66481975
N-butyl-N-(1,1-dioxothiolan-3-yl)-2,6-difluorobenzamide
CID 18573594
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-methyl-1,2-oxazole-5-carboxamide
CID 134026793
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-iodobenzamide
CID 55377393
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]thiophene-2-carboxamide
CID 7259974
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)quinoline-4-carboxamide
CID 75866800

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide?
The IUPAC name of 5-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide (CID 120617449) is 5-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide.
What is the SMILES notation for 5-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide?
The canonical SMILES for 5-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide is CCCCN(C(=O)c1cc(N)ccc1C)C1CCS(=O)(=O)C1.
What is the InChIKey of 5-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide?
The InChIKey is QVGGZLBJNQJSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-3-4-8-18(14-7-9-22(20,21)11-14)16(19)15-10-13(17)6-5-12(15)2/h5-6,10,14H,3-4,7-9,11,17H2,1-2H3.
What are the key properties of 5-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide?
5-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide has a molecular weight of 324.45 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide is sourced from PubChem (CID 120617449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).