N-(3-chloro-4-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide

C13H15ClFNO3S — CID 102565875

IUPACN-(3-chloro-4-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCCC(=O)N(c1ccc(F)c(Cl)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H15ClFNO3S/c1-2-13(17)16(10-5-6-20(18,19)8-10)9-3-4-12(15)11(14)7-9/h3-4,7,10H,2,5-6,8H2,1H3
InChIKeyHAYJWALYZFMAJC-UHFFFAOYSA-N
MW319.79 g/mol
LogP2.41
Rot. Bonds3

About N-(3-chloro-4-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide

N-(3-chloro-4-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 102565875) has the molecular formula C13H15ClFNO3S and a molecular weight of 319.79 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide
PubChem CID102565875
Molecular FormulaC13H15ClFNO3S
Molecular Weight319.79 g/mol
Exact Mass319.04
IUPAC NameN-(3-chloro-4-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCCC(=O)N(c1ccc(F)c(Cl)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H15ClFNO3S/c1-2-13(17)16(10-5-6-20(18,19)8-10)9-3-4-12(15)11(14)7-9/h3-4,7,10H,2,5-6,8H2,1H3
InChIKeyHAYJWALYZFMAJC-UHFFFAOYSA-N
XLogP2.41
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 102566348
N-(5-chloro-2-methylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 102565863
2-(3-chloro-4-fluorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 7751035
N-(4-chlorophenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7116274
N-(1,1-dioxothiolan-3-yl)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 102566375
N-(2,5-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 102566324
2-(3-chloro-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 18775327
3-chloro-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide
CID 47113430
2-chloro-N-(3,4-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 46398649
2-(4-chloro-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid
CID 60834017
2-(2,4-dichlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 7503891
4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(4-methylphenyl)benzamide
CID 21179672

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide (CID 102565875) is N-(3-chloro-4-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide is CCC(=O)N(c1ccc(F)c(Cl)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is HAYJWALYZFMAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO3S/c1-2-13(17)16(10-5-6-20(18,19)8-10)9-3-4-12(15)11(14)7-9/h3-4,7,10H,2,5-6,8H2,1H3.
What are the key properties of N-(3-chloro-4-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide?
N-(3-chloro-4-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 319.79 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 102565875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).