N-(3-acetamidophenyl)-1,1-dioxothiolane-3-carboxamide

C13H16N2O4S — CID 18089391

IUPACN-(3-acetamidophenyl)-1,1-dioxothiolane-3-carboxamide
SMILESCC(=O)Nc1cccc(NC(=O)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C13H16N2O4S/c1-9(16)14-11-3-2-4-12(7-11)15-13(17)10-5-6-20(18,19)8-10/h2-4,7,10H,5-6,8H2,1H3,(H,14,16)(H,15,17)
InChIKeyBSIHKDDQRLGPSN-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.02
Rot. Bonds3

About N-(3-acetamidophenyl)-1,1-dioxothiolane-3-carboxamide

N-(3-acetamidophenyl)-1,1-dioxothiolane-3-carboxamide (PubChem CID 18089391) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is N-(3-acetamidophenyl)-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-(3-acetamidophenyl)-1,1-dioxothiolane-3-carboxamide
PubChem CID18089391
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC NameN-(3-acetamidophenyl)-1,1-dioxothiolane-3-carboxamide
SMILESCC(=O)Nc1cccc(NC(=O)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C13H16N2O4S/c1-9(16)14-11-3-2-4-12(7-11)15-13(17)10-5-6-20(18,19)8-10/h2-4,7,10H,5-6,8H2,1H3,(H,14,16)(H,15,17)
InChIKeyBSIHKDDQRLGPSN-UHFFFAOYSA-N
XLogP1.02
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-(3-methylphenyl)-1,1-dioxothiolane-3-carboxamide
CID 8871781
N-(3-acetylphenyl)-1,1-dioxothiane-3-carboxamide
CID 110861051
N-[3-(methylaminomethyl)phenyl]-1,1-dioxothiolane-3-carboxamide;hydrochloride
CID 119441093
N-[3-[(1,1-dioxothiolan-3-yl)amino]phenyl]acetamide
CID 24704399
N-(3,4-dichlorophenyl)-1,1-dioxothiolane-3-carboxamide
CID 17466033
N-(3-acetamidophenyl)cyclobutanecarboxamide
CID 2666370
N-(3-methylphenyl)-1,1-dioxothiane-4-carboxamide
CID 110856707
methyl 3-[2-[3-[(1,1-dioxothiolane-3-carbonyl)amino]phenyl]ethynyl]benzoate
CID 42941740
(3R)-N-(3-fluoro-4-methylphenyl)-1,1-dioxothiolane-3-carboxamide
CID 9081263
N-(3-amino-4-ethylphenyl)-1,1-dioxothiolane-3-carboxamide
CID 62057642
1,1-dioxo-N-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]thiolane-3-carboxamide
CID 18140060
(3S)-1,1-dioxo-N-(4-propan-2-ylphenyl)thiolane-3-carboxamide
CID 51463150

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidophenyl)-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of N-(3-acetamidophenyl)-1,1-dioxothiolane-3-carboxamide (CID 18089391) is N-(3-acetamidophenyl)-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for N-(3-acetamidophenyl)-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for N-(3-acetamidophenyl)-1,1-dioxothiolane-3-carboxamide is CC(=O)Nc1cccc(NC(=O)C2CCS(=O)(=O)C2)c1.
What is the InChIKey of N-(3-acetamidophenyl)-1,1-dioxothiolane-3-carboxamide?
The InChIKey is BSIHKDDQRLGPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-9(16)14-11-3-2-4-12(7-11)15-13(17)10-5-6-20(18,19)8-10/h2-4,7,10H,5-6,8H2,1H3,(H,14,16)(H,15,17).
What are the key properties of N-(3-acetamidophenyl)-1,1-dioxothiolane-3-carboxamide?
N-(3-acetamidophenyl)-1,1-dioxothiolane-3-carboxamide has a molecular weight of 296.35 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidophenyl)-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 18089391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).