N-[5-aminosulfanyl-1-(fluoromethyl)isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide

C18H15ClFN3OS — CID 156572350

IUPACN-[5-aminosulfanyl-1-(fluoromethyl)isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide
SMILESNSc1cc(NC(=O)Cc2ccccc2Cl)cc2c(CF)nccc12
InChIInChI=1S/C18H15ClFN3OS/c19-15-4-2-1-3-11(15)7-18(24)23-12-8-14-13(17(9-12)25-21)5-6-22-16(14)10-20/h1-6,8-9H,7,10,21H2,(H,23,24)
InChIKeyFIXZYCXVUJTORB-UHFFFAOYSA-N
MW375.86 g/mol
LogP4.50
Rot. Bonds5

About N-[5-aminosulfanyl-1-(fluoromethyl)isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide

N-[5-aminosulfanyl-1-(fluoromethyl)isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide (PubChem CID 156572350) has the molecular formula C18H15ClFN3OS and a molecular weight of 375.86 g/mol. Its IUPAC name is N-[5-aminosulfanyl-1-(fluoromethyl)isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide.

Molecular Properties

Compound NameN-[5-aminosulfanyl-1-(fluoromethyl)isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide
PubChem CID156572350
Molecular FormulaC18H15ClFN3OS
Molecular Weight375.86 g/mol
Exact Mass375.06
IUPAC NameN-[5-aminosulfanyl-1-(fluoromethyl)isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide
SMILESNSc1cc(NC(=O)Cc2ccccc2Cl)cc2c(CF)nccc12
InChIInChI=1S/C18H15ClFN3OS/c19-15-4-2-1-3-11(15)7-18(24)23-12-8-14-13(17(9-12)25-21)5-6-22-16(14)10-20/h1-6,8-9H,7,10,21H2,(H,23,24)
InChIKeyFIXZYCXVUJTORB-UHFFFAOYSA-N
XLogP4.50
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5-aminosulfanyl-1-cyanoisoquinolin-7-yl)-2-(2-chlorophenyl)acetamide
CID 156572382
N-(5-aminosulfanyl-1-cyclopropylisoquinolin-7-yl)-2-(2-chlorophenyl)acetamide
CID 156572376
N-(5-aminosulfanylisoquinolin-7-yl)-2-(2-chlorophenyl)acetamide
CID 156572240
N-[5-aminosulfanyl-1-(2-cyclopropylethoxy)isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide
CID 156572384
N-(8-aminosulfanylisoquinolin-6-yl)-2-(2-chlorophenyl)acetamide
CID 156572530
N-[3-aminosulfanyl-4-[(4-fluorophenoxy)methyl]phenyl]-2-(2-chlorophenyl)acetamide
CID 167200135
N-(4-amino-3,5-dichlorophenyl)-2-(2-chlorophenyl)acetamide
CID 46665625
2-(2-chlorophenyl)-N-(1-methoxy-5-sulfamoylisoquinolin-7-yl)acetamide
CID 156572293
N-[3-aminosulfanyl-4-[(3-methylimidazol-4-yl)oxymethyl]phenyl]-2-(2-chlorophenyl)acetamide
CID 167200508
N-[5-aminosulfanyl-2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide
CID 156572452
2-(2-chlorophenyl)-N-[4-(difluoromethoxy)phenyl]acetamide
CID 7941085
2-(2-chlorophenyl)-N-[3-[1-(difluoromethyl)pyrazol-4-yl]-5-sulfamoylphenyl]acetamide
CID 134588333

Frequently Asked Questions

What is the IUPAC name of N-[5-aminosulfanyl-1-(fluoromethyl)isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide?
The IUPAC name of N-[5-aminosulfanyl-1-(fluoromethyl)isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide (CID 156572350) is N-[5-aminosulfanyl-1-(fluoromethyl)isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide.
What is the SMILES notation for N-[5-aminosulfanyl-1-(fluoromethyl)isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide?
The canonical SMILES for N-[5-aminosulfanyl-1-(fluoromethyl)isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide is NSc1cc(NC(=O)Cc2ccccc2Cl)cc2c(CF)nccc12.
What is the InChIKey of N-[5-aminosulfanyl-1-(fluoromethyl)isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide?
The InChIKey is FIXZYCXVUJTORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3OS/c19-15-4-2-1-3-11(15)7-18(24)23-12-8-14-13(17(9-12)25-21)5-6-22-16(14)10-20/h1-6,8-9H,7,10,21H2,(H,23,24).
What are the key properties of N-[5-aminosulfanyl-1-(fluoromethyl)isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide?
N-[5-aminosulfanyl-1-(fluoromethyl)isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide has a molecular weight of 375.86 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-aminosulfanyl-1-(fluoromethyl)isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide is sourced from PubChem (CID 156572350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).