N-(5-bromoquinolin-8-yl)-3-(2-chloro-4-nitrophenyl)sulfanylpropanamide

C18H13BrClN3O3S — CID 1307482

IUPACN-(5-bromoquinolin-8-yl)-3-(2-chloro-4-nitrophenyl)sulfanylpropanamide
SMILESO=C(CCSc1ccc([N+](=O)[O-])cc1Cl)Nc1ccc(Br)c2cccnc12
InChIInChI=1S/C18H13BrClN3O3S/c19-13-4-5-15(18-12(13)2-1-8-21-18)22-17(24)7-9-27-16-6-3-11(23(25)26)10-14(16)20/h1-6,8,10H,7,9H2,(H,22,24)
InChIKeyREEFFKWMNAEXAN-UHFFFAOYSA-N
MW466.74 g/mol
LogP5.68
Rot. Bonds6

About N-(5-bromoquinolin-8-yl)-3-(2-chloro-4-nitrophenyl)sulfanylpropanamide

N-(5-bromoquinolin-8-yl)-3-(2-chloro-4-nitrophenyl)sulfanylpropanamide (PubChem CID 1307482) has the molecular formula C18H13BrClN3O3S and a molecular weight of 466.74 g/mol. Its IUPAC name is N-(5-bromoquinolin-8-yl)-3-(2-chloro-4-nitrophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(5-bromoquinolin-8-yl)-3-(2-chloro-4-nitrophenyl)sulfanylpropanamide
PubChem CID1307482
Molecular FormulaC18H13BrClN3O3S
Molecular Weight466.74 g/mol
Exact Mass464.95
IUPAC NameN-(5-bromoquinolin-8-yl)-3-(2-chloro-4-nitrophenyl)sulfanylpropanamide
SMILESO=C(CCSc1ccc([N+](=O)[O-])cc1Cl)Nc1ccc(Br)c2cccnc12
InChIInChI=1S/C18H13BrClN3O3S/c19-13-4-5-15(18-12(13)2-1-8-21-18)22-17(24)7-9-27-16-6-3-11(23(25)26)10-14(16)20/h1-6,8,10H,7,9H2,(H,22,24)
InChIKeyREEFFKWMNAEXAN-UHFFFAOYSA-N
XLogP5.68
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.74
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(5-bromoquinolin-8-yl)butanamide
CID 35287139
N-(2-chloro-4-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 3442434
N-(5-bromoquinolin-8-yl)-2-nitrobenzamide
CID 1332037
N-(5-bromoquinolin-8-yl)-2,6-dichlorobenzamide
CID 35286890
N-(5-bromoquinolin-8-yl)-1-ethyl-4-nitropyrazole-5-carboxamide
CID 19476311
N-(2-chloro-4-nitrophenyl)-4-hydroxypentanamide
CID 79200154
2-[(5-bromoquinolin-8-yl)amino]-2-oxoacetic acid
CID 22742503
N-(5-bromoquinolin-8-yl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide
CID 19562097
N-(2-chloro-4-nitrophenyl)-4-hydroxybutanamide
CID 79200065
N-(2-methoxy-4-nitrophenyl)-2-quinolin-8-ylsulfanylacetamide
CID 3539327
2-(5-chloroquinolin-8-yl)oxy-N-(2-methyl-5-nitrophenyl)acetamide
CID 8716261
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-quinolin-8-ylacetate
CID 55488507

Frequently Asked Questions

What is the IUPAC name of N-(5-bromoquinolin-8-yl)-3-(2-chloro-4-nitrophenyl)sulfanylpropanamide?
The IUPAC name of N-(5-bromoquinolin-8-yl)-3-(2-chloro-4-nitrophenyl)sulfanylpropanamide (CID 1307482) is N-(5-bromoquinolin-8-yl)-3-(2-chloro-4-nitrophenyl)sulfanylpropanamide.
What is the SMILES notation for N-(5-bromoquinolin-8-yl)-3-(2-chloro-4-nitrophenyl)sulfanylpropanamide?
The canonical SMILES for N-(5-bromoquinolin-8-yl)-3-(2-chloro-4-nitrophenyl)sulfanylpropanamide is O=C(CCSc1ccc([N+](=O)[O-])cc1Cl)Nc1ccc(Br)c2cccnc12.
What is the InChIKey of N-(5-bromoquinolin-8-yl)-3-(2-chloro-4-nitrophenyl)sulfanylpropanamide?
The InChIKey is REEFFKWMNAEXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrClN3O3S/c19-13-4-5-15(18-12(13)2-1-8-21-18)22-17(24)7-9-27-16-6-3-11(23(25)26)10-14(16)20/h1-6,8,10H,7,9H2,(H,22,24).
What are the key properties of N-(5-bromoquinolin-8-yl)-3-(2-chloro-4-nitrophenyl)sulfanylpropanamide?
N-(5-bromoquinolin-8-yl)-3-(2-chloro-4-nitrophenyl)sulfanylpropanamide has a molecular weight of 466.74 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromoquinolin-8-yl)-3-(2-chloro-4-nitrophenyl)sulfanylpropanamide is sourced from PubChem (CID 1307482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).