4-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-4-oxobutanamide

C18H25NO4S — CID 110297964

IUPAC4-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-4-oxobutanamide
SMILESCC(C)(C)c1ccc(C(=O)CCC(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C18H25NO4S/c1-18(2,3)14-6-4-13(5-7-14)16(20)8-9-17(21)19-15-10-11-24(22,23)12-15/h4-7,15H,8-12H2,1-3H3,(H,19,21)
InChIKeySUTLZJREJCDACM-UHFFFAOYSA-N
MW351.47 g/mol
LogP2.25
Rot. Bonds5

About 4-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-4-oxobutanamide

4-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-4-oxobutanamide (PubChem CID 110297964) has the molecular formula C18H25NO4S and a molecular weight of 351.47 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-4-oxobutanamide.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-4-oxobutanamide
PubChem CID110297964
Molecular FormulaC18H25NO4S
Molecular Weight351.47 g/mol
Exact Mass351.15
IUPAC Name4-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-4-oxobutanamide
SMILESCC(C)(C)c1ccc(C(=O)CCC(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C18H25NO4S/c1-18(2,3)14-6-4-13(5-7-14)16(20)8-9-17(21)19-15-10-11-24(22,23)12-15/h4-7,15H,8-12H2,1-3H3,(H,19,21)
InChIKeySUTLZJREJCDACM-UHFFFAOYSA-N
XLogP2.25
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-4-(4-ethylphenyl)-4-oxobutanamide
CID 51240360
N-[(3R)-1,1-dioxothiolan-3-yl]-4-oxo-4-(4-propoxyphenyl)butanamide
CID 52517818
3-(N-acetyl-4-tert-butylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113126548
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 55306071
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate
CID 7227113
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 8579632
N'-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)oxamide
CID 108526829
3-(2-tert-butylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 109026349
methyl 4-[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]benzoate
CID 109026384
N-(1,1-dioxothiolan-3-yl)butanamide
CID 18573523
1-(4-tert-butylphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]cyclopropane-1-carboxamide
CID 94092482
2-(4-tert-butylphenyl)-N-(1,1-dioxothian-4-yl)-2-oxoacetamide
CID 167799380

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-4-oxobutanamide?
The IUPAC name of 4-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-4-oxobutanamide (CID 110297964) is 4-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-4-oxobutanamide.
What is the SMILES notation for 4-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-4-oxobutanamide?
The canonical SMILES for 4-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-4-oxobutanamide is CC(C)(C)c1ccc(C(=O)CCC(=O)NC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-4-oxobutanamide?
The InChIKey is SUTLZJREJCDACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4S/c1-18(2,3)14-6-4-13(5-7-14)16(20)8-9-17(21)19-15-10-11-24(22,23)12-15/h4-7,15H,8-12H2,1-3H3,(H,19,21).
What are the key properties of 4-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-4-oxobutanamide?
4-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-4-oxobutanamide has a molecular weight of 351.47 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-4-oxobutanamide is sourced from PubChem (CID 110297964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).