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

C11H15ClN2O2S — CID 43617463

IUPACN-(3-amino-4-chlorophenyl)-3-(2-hydroxyethylsulfanyl)propanamide
SMILESNc1cc(NC(=O)CCSCCO)ccc1Cl
InChIInChI=1S/C11H15ClN2O2S/c12-9-2-1-8(7-10(9)13)14-11(16)3-5-17-6-4-15/h1-2,7,15H,3-6,13H2,(H,14,16)
InChIKeyDUTMWLVWYCMHKS-UHFFFAOYSA-N
MW274.77 g/mol
LogP1.98
Rot. Bonds6

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

N-(3-amino-4-chlorophenyl)-3-(2-hydroxyethylsulfanyl)propanamide (PubChem CID 43617463) has the molecular formula C11H15ClN2O2S and a molecular weight of 274.77 g/mol. Its IUPAC name is N-(3-amino-4-chlorophenyl)-3-(2-hydroxyethylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(3-amino-4-chlorophenyl)-3-(2-hydroxyethylsulfanyl)propanamide
PubChem CID43617463
Molecular FormulaC11H15ClN2O2S
Molecular Weight274.77 g/mol
Exact Mass274.05
IUPAC NameN-(3-amino-4-chlorophenyl)-3-(2-hydroxyethylsulfanyl)propanamide
SMILESNc1cc(NC(=O)CCSCCO)ccc1Cl
InChIInChI=1S/C11H15ClN2O2S/c12-9-2-1-8(7-10(9)13)14-11(16)3-5-17-6-4-15/h1-2,7,15H,3-6,13H2,(H,14,16)
InChIKeyDUTMWLVWYCMHKS-UHFFFAOYSA-N
XLogP1.98
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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CID 63659554
N-(3-amino-4-chlorophenyl)-3-cyclohexylsulfanylpropanamide
CID 60886574
N-(4-amino-2-chlorophenyl)-3-(2-hydroxyethylsulfanyl)propanamide
CID 43617467
N-(3-amino-4-chlorophenyl)decanamide
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CID 107748971
N-(3-amino-4-chlorophenyl)-2-(2-hydroxyethylsulfanyl)propanamide
CID 43617429
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-(3,4-dihydroxypyrrolidin-1-yl)butanamide
CID 106668037
N-(3-amino-4-chlorophenyl)-2-cyclopentylsulfanylacetamide
CID 62057025
N-(4-ethenylphenyl)-3-(2-hydroxyethylsulfanyl)propanamide
CID 91710777

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-chlorophenyl)-3-(2-hydroxyethylsulfanyl)propanamide?
The IUPAC name of N-(3-amino-4-chlorophenyl)-3-(2-hydroxyethylsulfanyl)propanamide (CID 43617463) is N-(3-amino-4-chlorophenyl)-3-(2-hydroxyethylsulfanyl)propanamide.
What is the SMILES notation for N-(3-amino-4-chlorophenyl)-3-(2-hydroxyethylsulfanyl)propanamide?
The canonical SMILES for N-(3-amino-4-chlorophenyl)-3-(2-hydroxyethylsulfanyl)propanamide is Nc1cc(NC(=O)CCSCCO)ccc1Cl.
What is the InChIKey of N-(3-amino-4-chlorophenyl)-3-(2-hydroxyethylsulfanyl)propanamide?
The InChIKey is DUTMWLVWYCMHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O2S/c12-9-2-1-8(7-10(9)13)14-11(16)3-5-17-6-4-15/h1-2,7,15H,3-6,13H2,(H,14,16).
What are the key properties of N-(3-amino-4-chlorophenyl)-3-(2-hydroxyethylsulfanyl)propanamide?
N-(3-amino-4-chlorophenyl)-3-(2-hydroxyethylsulfanyl)propanamide has a molecular weight of 274.77 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-chlorophenyl)-3-(2-hydroxyethylsulfanyl)propanamide is sourced from PubChem (CID 43617463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).