3-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide

C13H16ClNO3S — CID 47129049

IUPAC3-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESO=C(CCc1cccc(Cl)c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H16ClNO3S/c14-11-3-1-2-10(8-11)4-5-13(16)15-12-6-7-19(17,18)9-12/h1-3,8,12H,4-7,9H2,(H,15,16)
InChIKeyJAYBUCIAAMYCME-UHFFFAOYSA-N
MW301.79 g/mol
LogP1.58
Rot. Bonds4

About 3-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide

3-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 47129049) has the molecular formula C13H16ClNO3S and a molecular weight of 301.79 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name3-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide
PubChem CID47129049
Molecular FormulaC13H16ClNO3S
Molecular Weight301.79 g/mol
Exact Mass301.05
IUPAC Name3-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESO=C(CCc1cccc(Cl)c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H16ClNO3S/c14-11-3-1-2-10(8-11)4-5-13(16)15-12-6-7-19(17,18)9-12/h1-3,8,12H,4-7,9H2,(H,15,16)
InChIKeyJAYBUCIAAMYCME-UHFFFAOYSA-N
XLogP1.58
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.79
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 5756571
N-(((S)-1-((R)-3-amino-4-(3-chlorophenyl)butanoyl)pyrrolidin-2-yl)methyl)cyclopropanesulfonamide
CID 45269123
3-[(3-chlorobenzyl)thio]-N-(2-cyclohex-1-en-1-ylethyl)propanamide
CID 4219378
3-[(2-chlorobenzyl)thio]-N-cyclopentylpropanamide
CID 4615987
3-[(3-chlorobenzyl)sulfonyl]-N-(2-phenylethyl)propanamide
CID 5068934
3-[(4-chlorobenzyl)thio]-N-cyclopentylpropanamide
CID 5215887
N-(1,1-dioxothiolan-3-yl)-3-phenylpropanamide
CID 3354646
2-chloro-N-(1,1-dioxothiolan-3-yl)benzamide
CID 4416889
2-(2-chloro-6-fluorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 4791671
2-(4-chlorophenyl)-N-(1,1-dioxidotetrahydrothiophen-3-yl)acetamide
CID 6459138
(2E)-N-(1,1-dioxothiolan-3-yl)-3-(2-chlorophenyl)prop-2-enamide
CID 5334713
2-(3,4-dichlorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 4876743

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of 3-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide (CID 47129049) is 3-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for 3-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for 3-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide is O=C(CCc1cccc(Cl)c1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 3-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is JAYBUCIAAMYCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S/c14-11-3-1-2-10(8-11)4-5-13(16)15-12-6-7-19(17,18)9-12/h1-3,8,12H,4-7,9H2,(H,15,16).
What are the key properties of 3-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide?
3-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 301.79 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 47129049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).