2-(4-tert-butylphenyl)-N-(1,1-dioxothian-4-yl)-2-oxoacetamide

C17H23NO4S — CID 167799380

IUPAC2-(4-tert-butylphenyl)-N-(1,1-dioxothian-4-yl)-2-oxoacetamide
SMILESCC(C)(C)c1ccc(C(=O)C(=O)NC2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C17H23NO4S/c1-17(2,3)13-6-4-12(5-7-13)15(19)16(20)18-14-8-10-23(21,22)11-9-14/h4-7,14H,8-11H2,1-3H3,(H,18,20)
InChIKeyDTMGVPGZPNMREQ-UHFFFAOYSA-N
MW337.44 g/mol
LogP1.86
Rot. Bonds3

About 2-(4-tert-butylphenyl)-N-(1,1-dioxothian-4-yl)-2-oxoacetamide

2-(4-tert-butylphenyl)-N-(1,1-dioxothian-4-yl)-2-oxoacetamide (PubChem CID 167799380) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-N-(1,1-dioxothian-4-yl)-2-oxoacetamide.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-N-(1,1-dioxothian-4-yl)-2-oxoacetamide
PubChem CID167799380
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name2-(4-tert-butylphenyl)-N-(1,1-dioxothian-4-yl)-2-oxoacetamide
SMILESCC(C)(C)c1ccc(C(=O)C(=O)NC2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C17H23NO4S/c1-17(2,3)13-6-4-12(5-7-13)15(19)16(20)18-14-8-10-23(21,22)11-9-14/h4-7,14H,8-11H2,1-3H3,(H,18,20)
InChIKeyDTMGVPGZPNMREQ-UHFFFAOYSA-N
XLogP1.86
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-tert-butylphenyl)-N-cyclopentyl-2-oxoacetamide
CID 47418183
N'-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)oxamide
CID 108526829
4-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-4-oxobutanamide
CID 110297964
4-[(4-tert-butylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 119229777
4-tert-butyl-N-(4-oxocyclohexyl)benzamide
CID 43652861
1-(4-tert-butylphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]cyclopropane-1-carboxamide
CID 94092482
N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 7346492
N-cyclohexyl-2-(4-ethylphenyl)-2-oxoacetamide
CID 82121266
N-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)benzamide
CID 17475086
N-cyclopropyl-2-(3,4-dimethylphenyl)-2-oxoacetamide
CID 82113873
N-cyclohexyl-2-(4-methoxyphenyl)-2-oxoacetamide
CID 11414317
2,3-bis(4-tert-butylbenzoyl)-1,4-bis(4-tert-butylphenyl)but-2-ene-1,4-dione
CID 15471929

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-N-(1,1-dioxothian-4-yl)-2-oxoacetamide?
The IUPAC name of 2-(4-tert-butylphenyl)-N-(1,1-dioxothian-4-yl)-2-oxoacetamide (CID 167799380) is 2-(4-tert-butylphenyl)-N-(1,1-dioxothian-4-yl)-2-oxoacetamide.
What is the SMILES notation for 2-(4-tert-butylphenyl)-N-(1,1-dioxothian-4-yl)-2-oxoacetamide?
The canonical SMILES for 2-(4-tert-butylphenyl)-N-(1,1-dioxothian-4-yl)-2-oxoacetamide is CC(C)(C)c1ccc(C(=O)C(=O)NC2CCS(=O)(=O)CC2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-N-(1,1-dioxothian-4-yl)-2-oxoacetamide?
The InChIKey is DTMGVPGZPNMREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-17(2,3)13-6-4-12(5-7-13)15(19)16(20)18-14-8-10-23(21,22)11-9-14/h4-7,14H,8-11H2,1-3H3,(H,18,20).
What are the key properties of 2-(4-tert-butylphenyl)-N-(1,1-dioxothian-4-yl)-2-oxoacetamide?
2-(4-tert-butylphenyl)-N-(1,1-dioxothian-4-yl)-2-oxoacetamide has a molecular weight of 337.44 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-N-(1,1-dioxothian-4-yl)-2-oxoacetamide is sourced from PubChem (CID 167799380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).