3-(2-amino-4-chlorophenyl)sulfanyl-N,N-diethylpropanamide

C13H19ClN2OS — CID 86690994

IUPAC3-(2-amino-4-chlorophenyl)sulfanyl-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CCSc1ccc(Cl)cc1N
InChIInChI=1S/C13H19ClN2OS/c1-3-16(4-2)13(17)7-8-18-12-6-5-10(14)9-11(12)15/h5-6,9H,3-4,7-8,15H2,1-2H3
InChIKeyKEVDKLULIZFLOV-UHFFFAOYSA-N
MW286.83 g/mol
LogP3.27
Rot. Bonds6

About 3-(2-amino-4-chlorophenyl)sulfanyl-N,N-diethylpropanamide

3-(2-amino-4-chlorophenyl)sulfanyl-N,N-diethylpropanamide (PubChem CID 86690994) has the molecular formula C13H19ClN2OS and a molecular weight of 286.83 g/mol. Its IUPAC name is 3-(2-amino-4-chlorophenyl)sulfanyl-N,N-diethylpropanamide.

Molecular Properties

Compound Name3-(2-amino-4-chlorophenyl)sulfanyl-N,N-diethylpropanamide
PubChem CID86690994
Molecular FormulaC13H19ClN2OS
Molecular Weight286.83 g/mol
Exact Mass286.09
IUPAC Name3-(2-amino-4-chlorophenyl)sulfanyl-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CCSc1ccc(Cl)cc1N
InChIInChI=1S/C13H19ClN2OS/c1-3-16(4-2)13(17)7-8-18-12-6-5-10(14)9-11(12)15/h5-6,9H,3-4,7-8,15H2,1-2H3
InChIKeyKEVDKLULIZFLOV-UHFFFAOYSA-N
XLogP3.27
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.83
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(2-aminophenyl)sulfanyl-N,N-diethylacetamide
CID 712541
Propionanilide, N-(2-((p-chlorophenyl)thio)ethyl)-3-(dimethylamino)-
CID 3024348
1-Piperidinepropanamide, N-(5-chloro-2-((4-chlorophenyl)thio)phenyl)-
CID 3048630
N-(5-chloro-2-(phenylthio)phenyl)butyramide
CID 11507784
N-(5-chloro-2-(phenylthio)phenyl)propionamide
CID 11551042
S-(2-Acetamido-4-chlorophenyl) ethanethioate
CID 71445024
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(diethylamino)acetamide
CID 53734
6-Chloro-4-hexyl-1,4-benzothiazin-3-one
CID 76326025
6-Chloro-4-cyclohexyl-1,4-benzothiazin-3-one
CID 76329602
8-Chloro-3,4-dihydro-2H-1,6-benzothiazocin-5(6H)-one
CID 87826
3-[(4-chloro-2-{[(4-chloro-2-fluorophenyl)sulfonyl]amino}phenyl)sulfanyl]-N-ethyl-N-methylpropanamide
CID 86691002
3-[(4-chloro-2-{[(4-chloro-2-fluorophenyl)sulfonyl]amino}phenyl)sulfinyl]-N-ethyl-N-methylpropanamide
CID 86691003

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-chlorophenyl)sulfanyl-N,N-diethylpropanamide?
The IUPAC name of 3-(2-amino-4-chlorophenyl)sulfanyl-N,N-diethylpropanamide (CID 86690994) is 3-(2-amino-4-chlorophenyl)sulfanyl-N,N-diethylpropanamide.
What is the SMILES notation for 3-(2-amino-4-chlorophenyl)sulfanyl-N,N-diethylpropanamide?
The canonical SMILES for 3-(2-amino-4-chlorophenyl)sulfanyl-N,N-diethylpropanamide is CCN(CC)C(=O)CCSc1ccc(Cl)cc1N.
What is the InChIKey of 3-(2-amino-4-chlorophenyl)sulfanyl-N,N-diethylpropanamide?
The InChIKey is KEVDKLULIZFLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2OS/c1-3-16(4-2)13(17)7-8-18-12-6-5-10(14)9-11(12)15/h5-6,9H,3-4,7-8,15H2,1-2H3.
What are the key properties of 3-(2-amino-4-chlorophenyl)sulfanyl-N,N-diethylpropanamide?
3-(2-amino-4-chlorophenyl)sulfanyl-N,N-diethylpropanamide has a molecular weight of 286.83 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-chlorophenyl)sulfanyl-N,N-diethylpropanamide is sourced from PubChem (CID 86690994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).