N-(3-amino-4-chlorophenyl)-3-pentylsulfanylpropanamide

C14H21ClN2OS — CID 107748453

IUPACN-(3-amino-4-chlorophenyl)-3-pentylsulfanylpropanamide
SMILESCCCCCSCCC(=O)Nc1ccc(Cl)c(N)c1
InChIInChI=1S/C14H21ClN2OS/c1-2-3-4-8-19-9-7-14(18)17-11-5-6-12(15)13(16)10-11/h5-6,10H,2-4,7-9,16H2,1H3,(H,17,18)
InChIKeyMLQVLZUJPAYZGT-UHFFFAOYSA-N
MW300.85 g/mol
LogP4.17
Rot. Bonds8

About N-(3-amino-4-chlorophenyl)-3-pentylsulfanylpropanamide

N-(3-amino-4-chlorophenyl)-3-pentylsulfanylpropanamide (PubChem CID 107748453) has the molecular formula C14H21ClN2OS and a molecular weight of 300.85 g/mol. Its IUPAC name is N-(3-amino-4-chlorophenyl)-3-pentylsulfanylpropanamide.

Molecular Properties

Compound NameN-(3-amino-4-chlorophenyl)-3-pentylsulfanylpropanamide
PubChem CID107748453
Molecular FormulaC14H21ClN2OS
Molecular Weight300.85 g/mol
Exact Mass300.11
IUPAC NameN-(3-amino-4-chlorophenyl)-3-pentylsulfanylpropanamide
SMILESCCCCCSCCC(=O)Nc1ccc(Cl)c(N)c1
InChIInChI=1S/C14H21ClN2OS/c1-2-3-4-8-19-9-7-14(18)17-11-5-6-12(15)13(16)10-11/h5-6,10H,2-4,7-9,16H2,1H3,(H,17,18)
InChIKeyMLQVLZUJPAYZGT-UHFFFAOYSA-N
XLogP4.17
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.85
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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
CID 43617463
N-(3-amino-4-chlorophenyl)decanamide
CID 65447970
N-(3-amino-4-chlorophenyl)-3-(2-methylsulfonylethylsulfanyl)propanamide
CID 63659554
N-(3-amino-4-chlorophenyl)-4-(2-methylbutylsulfanyl)butanamide
CID 107748971
N-(3-amino-4-chlorophenyl)-4-pentoxybutanamide
CID 43274939
N-(4-aminophenyl)-4-pentylsulfanylbutanamide
CID 107748509
N-(3-amino-4-chlorophenyl)-4-propylsulfonylbutanamide
CID 43444857
N-(3-amino-4-chlorophenyl)-4-(2-propoxyethoxy)butanamide
CID 63686148
N-(3-amino-4-chlorophenyl)-3-cyclohexylsulfanylpropanamide
CID 60886574
N-(3-amino-4-chlorophenyl)-2-butylsulfinylacetamide
CID 61287224
N-[4-amino-3-(trifluoromethyl)phenyl]-2-pentylsulfanylacetamide
CID 107748472
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-pentylsulfanylpropanamide?
The IUPAC name of N-(3-amino-4-chlorophenyl)-3-pentylsulfanylpropanamide (CID 107748453) is N-(3-amino-4-chlorophenyl)-3-pentylsulfanylpropanamide.
What is the SMILES notation for N-(3-amino-4-chlorophenyl)-3-pentylsulfanylpropanamide?
The canonical SMILES for N-(3-amino-4-chlorophenyl)-3-pentylsulfanylpropanamide is CCCCCSCCC(=O)Nc1ccc(Cl)c(N)c1.
What is the InChIKey of N-(3-amino-4-chlorophenyl)-3-pentylsulfanylpropanamide?
The InChIKey is MLQVLZUJPAYZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2OS/c1-2-3-4-8-19-9-7-14(18)17-11-5-6-12(15)13(16)10-11/h5-6,10H,2-4,7-9,16H2,1H3,(H,17,18).
What are the key properties of N-(3-amino-4-chlorophenyl)-3-pentylsulfanylpropanamide?
N-(3-amino-4-chlorophenyl)-3-pentylsulfanylpropanamide has a molecular weight of 300.85 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-chlorophenyl)-3-pentylsulfanylpropanamide is sourced from PubChem (CID 107748453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).