4-tert-butyl-N-(1,1-dioxothiolan-3-yl)benzamide

C15H21NO3S — CID 2851975

IUPAC4-tert-butyl-N-(1,1-dioxothiolan-3-yl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C15H21NO3S/c1-15(2,3)12-6-4-11(5-7-12)14(17)16-13-8-9-20(18,19)10-13/h4-7,13H,8-10H2,1-3H3,(H,16,17)
InChIKeyCORAFMLYOWUDQE-UHFFFAOYSA-N
MW295.40 g/mol
LogP1.90
Rot. Bonds2

About 4-tert-butyl-N-(1,1-dioxothiolan-3-yl)benzamide

4-tert-butyl-N-(1,1-dioxothiolan-3-yl)benzamide (PubChem CID 2851975) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 4-tert-butyl-N-(1,1-dioxothiolan-3-yl)benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(1,1-dioxothiolan-3-yl)benzamide
PubChem CID2851975
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name4-tert-butyl-N-(1,1-dioxothiolan-3-yl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C15H21NO3S/c1-15(2,3)12-6-4-11(5-7-12)14(17)16-13-8-9-20(18,19)10-13/h4-7,13H,8-10H2,1-3H3,(H,16,17)
InChIKeyCORAFMLYOWUDQE-UHFFFAOYSA-N
XLogP1.90
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(1,1-dioxothiolan-3-yl)benzamide?
The IUPAC name of 4-tert-butyl-N-(1,1-dioxothiolan-3-yl)benzamide (CID 2851975) is 4-tert-butyl-N-(1,1-dioxothiolan-3-yl)benzamide.
What is the SMILES notation for 4-tert-butyl-N-(1,1-dioxothiolan-3-yl)benzamide?
The canonical SMILES for 4-tert-butyl-N-(1,1-dioxothiolan-3-yl)benzamide is CC(C)(C)c1ccc(C(=O)NC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 4-tert-butyl-N-(1,1-dioxothiolan-3-yl)benzamide?
The InChIKey is CORAFMLYOWUDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-15(2,3)12-6-4-11(5-7-12)14(17)16-13-8-9-20(18,19)10-13/h4-7,13H,8-10H2,1-3H3,(H,16,17).
What are the key properties of 4-tert-butyl-N-(1,1-dioxothiolan-3-yl)benzamide?
4-tert-butyl-N-(1,1-dioxothiolan-3-yl)benzamide has a molecular weight of 295.40 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(1,1-dioxothiolan-3-yl)benzamide is sourced from PubChem (CID 2851975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).