N-(1,1-dioxothiolan-3-yl)-4-(4-ethylphenyl)-4-oxobutanamide

C16H21NO4S — CID 51240360

IUPACN-(1,1-dioxothiolan-3-yl)-4-(4-ethylphenyl)-4-oxobutanamide
SMILESCCc1ccc(C(=O)CCC(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C16H21NO4S/c1-2-12-3-5-13(6-4-12)15(18)7-8-16(19)17-14-9-10-22(20,21)11-14/h3-6,14H,2,7-11H2,1H3,(H,17,19)
InChIKeyRYOKIBWJPXVQND-UHFFFAOYSA-N
MW323.41 g/mol
LogP1.52
Rot. Bonds6

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

N-(1,1-dioxothiolan-3-yl)-4-(4-ethylphenyl)-4-oxobutanamide (PubChem CID 51240360) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-4-(4-ethylphenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-4-(4-ethylphenyl)-4-oxobutanamide
PubChem CID51240360
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC NameN-(1,1-dioxothiolan-3-yl)-4-(4-ethylphenyl)-4-oxobutanamide
SMILESCCc1ccc(C(=O)CCC(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C16H21NO4S/c1-2-12-3-5-13(6-4-12)15(18)7-8-16(19)17-14-9-10-22(20,21)11-14/h3-6,14H,2,7-11H2,1H3,(H,17,19)
InChIKeyRYOKIBWJPXVQND-UHFFFAOYSA-N
XLogP1.52
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-4-oxobutanamide
CID 110297964
N-[(3R)-1,1-dioxothiolan-3-yl]-4-oxo-4-(4-propoxyphenyl)butanamide
CID 52517818
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate
CID 7227113
N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-3-(4-ethylphenyl)propanamide
CID 110600975
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 55306071
N-(1,1-dioxothiolan-3-yl)butanamide
CID 18573523
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(4-ethylphenyl)-4-oxobutanamide
CID 134028550
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 8579632
N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[(4-ethylphenyl)methyl-methylamino]methylidene]amino]propanamide
CID 111283099
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7871822
methyl 4-[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]benzoate
CID 109026384
N-(1,1-dioxothiolan-3-yl)-2-(4-methoxyphenyl)acetamide
CID 17013970

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-(4-ethylphenyl)-4-oxobutanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-(4-ethylphenyl)-4-oxobutanamide (CID 51240360) is N-(1,1-dioxothiolan-3-yl)-4-(4-ethylphenyl)-4-oxobutanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-4-(4-ethylphenyl)-4-oxobutanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-4-(4-ethylphenyl)-4-oxobutanamide is CCc1ccc(C(=O)CCC(=O)NC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-4-(4-ethylphenyl)-4-oxobutanamide?
The InChIKey is RYOKIBWJPXVQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-2-12-3-5-13(6-4-12)15(18)7-8-16(19)17-14-9-10-22(20,21)11-14/h3-6,14H,2,7-11H2,1H3,(H,17,19).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-4-(4-ethylphenyl)-4-oxobutanamide?
N-(1,1-dioxothiolan-3-yl)-4-(4-ethylphenyl)-4-oxobutanamide has a molecular weight of 323.41 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-4-(4-ethylphenyl)-4-oxobutanamide is sourced from PubChem (CID 51240360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).