N-(4-butylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide

C16H23NO3S — CID 18590688

IUPACN-(4-butylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
SMILESCCCCc1ccc(NC(=O)CC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C16H23NO3S/c1-2-3-4-13-5-7-15(8-6-13)17-16(18)11-14-9-10-21(19,20)12-14/h5-8,14H,2-4,9-12H2,1H3,(H,17,18)
InChIKeyQYLIOHBZXSHRMO-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.79
Rot. Bonds6

About N-(4-butylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide

N-(4-butylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 18590688) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is N-(4-butylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID18590688
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC NameN-(4-butylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
SMILESCCCCc1ccc(NC(=O)CC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C16H23NO3S/c1-2-3-4-13-5-7-15(8-6-13)17-16(18)11-14-9-10-21(19,20)12-14/h5-8,14H,2-4,9-12H2,1H3,(H,17,18)
InChIKeyQYLIOHBZXSHRMO-UHFFFAOYSA-N
XLogP2.79
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

butyl 4-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]benzoate
CID 7223083
N-(4-aminophenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 55163078
2-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 9043155
4-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid
CID 43649099
4-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]benzamide
CID 9207165
2-(1,1-dioxothiolan-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 17463040
N-(3,4-dimethylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7115987
[2-(4-ethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735355
N-(4-pentylphenyl)-2-piperidin-4-ylacetamide
CID 61247684
1-(4-butylphenyl)-3-[[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]thiourea
CID 9272596
N-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 16590105
2-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodo-4-methylphenyl)acetamide
CID 9047493

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of N-(4-butylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide (CID 18590688) is N-(4-butylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for N-(4-butylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for N-(4-butylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide is CCCCc1ccc(NC(=O)CC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-(4-butylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is QYLIOHBZXSHRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-2-3-4-13-5-7-15(8-6-13)17-16(18)11-14-9-10-21(19,20)12-14/h5-8,14H,2-4,9-12H2,1H3,(H,17,18).
What are the key properties of N-(4-butylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide?
N-(4-butylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 309.43 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 18590688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).