N-(3-amino-4-chlorophenyl)-3-(2-methylsulfonylethylsulfanyl)propanamide

C12H17ClN2O3S2 — CID 63659554

IUPACN-(3-amino-4-chlorophenyl)-3-(2-methylsulfonylethylsulfanyl)propanamide
SMILESCS(=O)(=O)CCSCCC(=O)Nc1ccc(Cl)c(N)c1
InChIInChI=1S/C12H17ClN2O3S2/c1-20(17,18)7-6-19-5-4-12(16)15-9-2-3-10(13)11(14)8-9/h2-3,8H,4-7,14H2,1H3,(H,15,16)
InChIKeyCEDGAFSISRVRKR-UHFFFAOYSA-N
MW336.87 g/mol
LogP2.03
Rot. Bonds7

About N-(3-amino-4-chlorophenyl)-3-(2-methylsulfonylethylsulfanyl)propanamide

N-(3-amino-4-chlorophenyl)-3-(2-methylsulfonylethylsulfanyl)propanamide (PubChem CID 63659554) has the molecular formula C12H17ClN2O3S2 and a molecular weight of 336.87 g/mol. Its IUPAC name is N-(3-amino-4-chlorophenyl)-3-(2-methylsulfonylethylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(3-amino-4-chlorophenyl)-3-(2-methylsulfonylethylsulfanyl)propanamide
PubChem CID63659554
Molecular FormulaC12H17ClN2O3S2
Molecular Weight336.87 g/mol
Exact Mass336.04
IUPAC NameN-(3-amino-4-chlorophenyl)-3-(2-methylsulfonylethylsulfanyl)propanamide
SMILESCS(=O)(=O)CCSCCC(=O)Nc1ccc(Cl)c(N)c1
InChIInChI=1S/C12H17ClN2O3S2/c1-20(17,18)7-6-19-5-4-12(16)15-9-2-3-10(13)11(14)8-9/h2-3,8H,4-7,14H2,1H3,(H,15,16)
InChIKeyCEDGAFSISRVRKR-UHFFFAOYSA-N
XLogP2.03
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.87
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-4-chlorophenyl)-3-(2-hydroxyethylsulfanyl)propanamide
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N-(3-amino-4-chlorophenyl)-3-pentylsulfanylpropanamide
CID 107748453
N-(3-amino-4-chlorophenyl)-4-propylsulfonylbutanamide
CID 43444857
N-(3-amino-4-chlorophenyl)decanamide
CID 65447970
N-(3-amino-4-chlorophenyl)-3-cyclohexylsulfanylpropanamide
CID 60886574
N-(3-amino-4-chlorophenyl)-4-(2-methylbutylsulfanyl)butanamide
CID 107748971
N-(3-amino-4-chlorophenyl)-4-(3,4-dihydroxypyrrolidin-1-yl)butanamide
CID 106668037
N-(3-amino-4-chlorophenyl)-2-(2-methoxyethylsulfonyl)acetamide
CID 43446244
N-(3-amino-4-chlorophenyl)-3-(3-methylcyclohexyl)sulfanylpropanamide
CID 62720451
N-(3-amino-4-chlorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide
CID 62269428
N-(3-amino-4-chlorophenyl)-4-pentoxybutanamide
CID 43274939
N-(3-amino-4-chlorophenyl)-3-[3-(dimethylamino)propyl-methylamino]propanamide
CID 63694949

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-chlorophenyl)-3-(2-methylsulfonylethylsulfanyl)propanamide?
The IUPAC name of N-(3-amino-4-chlorophenyl)-3-(2-methylsulfonylethylsulfanyl)propanamide (CID 63659554) is N-(3-amino-4-chlorophenyl)-3-(2-methylsulfonylethylsulfanyl)propanamide.
What is the SMILES notation for N-(3-amino-4-chlorophenyl)-3-(2-methylsulfonylethylsulfanyl)propanamide?
The canonical SMILES for N-(3-amino-4-chlorophenyl)-3-(2-methylsulfonylethylsulfanyl)propanamide is CS(=O)(=O)CCSCCC(=O)Nc1ccc(Cl)c(N)c1.
What is the InChIKey of N-(3-amino-4-chlorophenyl)-3-(2-methylsulfonylethylsulfanyl)propanamide?
The InChIKey is CEDGAFSISRVRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3S2/c1-20(17,18)7-6-19-5-4-12(16)15-9-2-3-10(13)11(14)8-9/h2-3,8H,4-7,14H2,1H3,(H,15,16).
What are the key properties of N-(3-amino-4-chlorophenyl)-3-(2-methylsulfonylethylsulfanyl)propanamide?
N-(3-amino-4-chlorophenyl)-3-(2-methylsulfonylethylsulfanyl)propanamide has a molecular weight of 336.87 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-chlorophenyl)-3-(2-methylsulfonylethylsulfanyl)propanamide is sourced from PubChem (CID 63659554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).