N-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-methylpropoxy)benzamide

C16H23NO4S — CID 24818176

IUPACN-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-methylpropoxy)benzamide
SMILESCC(C)COc1cccc(C(=O)NC2(C)CCS(=O)(=O)C2)c1
InChIInChI=1S/C16H23NO4S/c1-12(2)10-21-14-6-4-5-13(9-14)15(18)17-16(3)7-8-22(19,20)11-16/h4-6,9,12H,7-8,10-11H2,1-3H3,(H,17,18)
InChIKeyCKIXYUNCJXKZAF-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.03
Rot. Bonds5

About N-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-methylpropoxy)benzamide

N-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-methylpropoxy)benzamide (PubChem CID 24818176) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is N-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-methylpropoxy)benzamide.

Molecular Properties

Compound NameN-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-methylpropoxy)benzamide
PubChem CID24818176
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC NameN-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-methylpropoxy)benzamide
SMILESCC(C)COc1cccc(C(=O)NC2(C)CCS(=O)(=O)C2)c1
InChIInChI=1S/C16H23NO4S/c1-12(2)10-21-14-6-4-5-13(9-14)15(18)17-16(3)7-8-22(19,20)11-16/h4-6,9,12H,7-8,10-11H2,1-3H3,(H,17,18)
InChIKeyCKIXYUNCJXKZAF-UHFFFAOYSA-N
XLogP2.03
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-methylpropoxy)benzamide?
The IUPAC name of N-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-methylpropoxy)benzamide (CID 24818176) is N-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-methylpropoxy)benzamide.
What is the SMILES notation for N-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-methylpropoxy)benzamide?
The canonical SMILES for N-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-methylpropoxy)benzamide is CC(C)COc1cccc(C(=O)NC2(C)CCS(=O)(=O)C2)c1.
What is the InChIKey of N-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-methylpropoxy)benzamide?
The InChIKey is CKIXYUNCJXKZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-12(2)10-21-14-6-4-5-13(9-14)15(18)17-16(3)7-8-22(19,20)11-16/h4-6,9,12H,7-8,10-11H2,1-3H3,(H,17,18).
What are the key properties of N-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-methylpropoxy)benzamide?
N-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-methylpropoxy)benzamide has a molecular weight of 325.43 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-methylpropoxy)benzamide is sourced from PubChem (CID 24818176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).