N-[3-aminosulfanyl-4-[(4-fluorophenoxy)methyl]phenyl]-2-(2-chlorophenyl)acetamide

C21H18ClFN2O2S — CID 167200135

IUPACN-[3-aminosulfanyl-4-[(4-fluorophenoxy)methyl]phenyl]-2-(2-chlorophenyl)acetamide
SMILESNSc1cc(NC(=O)Cc2ccccc2Cl)ccc1COc1ccc(F)cc1
InChIInChI=1S/C21H18ClFN2O2S/c22-19-4-2-1-3-14(19)11-21(26)25-17-8-5-15(20(12-17)28-24)13-27-18-9-6-16(23)7-10-18/h1-10,12H,11,13,24H2,(H,25,26)
InChIKeyPEMRXPMDFUQUPU-UHFFFAOYSA-N
MW416.91 g/mol
LogP5.21
Rot. Bonds7

About N-[3-aminosulfanyl-4-[(4-fluorophenoxy)methyl]phenyl]-2-(2-chlorophenyl)acetamide

N-[3-aminosulfanyl-4-[(4-fluorophenoxy)methyl]phenyl]-2-(2-chlorophenyl)acetamide (PubChem CID 167200135) has the molecular formula C21H18ClFN2O2S and a molecular weight of 416.91 g/mol. Its IUPAC name is N-[3-aminosulfanyl-4-[(4-fluorophenoxy)methyl]phenyl]-2-(2-chlorophenyl)acetamide.

Molecular Properties

Compound NameN-[3-aminosulfanyl-4-[(4-fluorophenoxy)methyl]phenyl]-2-(2-chlorophenyl)acetamide
PubChem CID167200135
Molecular FormulaC21H18ClFN2O2S
Molecular Weight416.91 g/mol
Exact Mass416.08
IUPAC NameN-[3-aminosulfanyl-4-[(4-fluorophenoxy)methyl]phenyl]-2-(2-chlorophenyl)acetamide
SMILESNSc1cc(NC(=O)Cc2ccccc2Cl)ccc1COc1ccc(F)cc1
InChIInChI=1S/C21H18ClFN2O2S/c22-19-4-2-1-3-14(19)11-21(26)25-17-8-5-15(20(12-17)28-24)13-27-18-9-6-16(23)7-10-18/h1-10,12H,11,13,24H2,(H,25,26)
InChIKeyPEMRXPMDFUQUPU-UHFFFAOYSA-N
XLogP5.21
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.91
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[3-aminosulfanyl-4-[(4-fluorophenoxy)methyl]phenyl]-2-(2-chlorophenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-aminosulfanyl-4-[(4-fluorophenoxy)methyl]phenyl]-2-(2-chloro-4-fluorophenyl)acetamide
CID 167200778
N-[3-benzylsulfanyl-4-[(4-cyanophenoxy)methyl]phenyl]-2-(2-chloro-4-fluorophenyl)acetamide
CID 167200168
N-[3-benzylsulfanyl-4-[(2,4-difluorophenoxy)methyl]phenyl]-2-(2-chlorophenyl)acetamide
CID 167200715
N-[3-aminosulfanyl-4-[(3-methylimidazol-4-yl)oxymethyl]phenyl]-2-(2-chlorophenyl)acetamide
CID 167200508
2-(2-chloro-5-fluorophenyl)-N-[4-[(4-fluorophenoxy)methyl]-3-sulfamoylphenyl]acetamide
CID 164596527
2-(2-chlorophenyl)-N-[4-(difluoromethoxy)phenyl]acetamide
CID 7941085
N-(5-aminosulfanylisoquinolin-7-yl)-2-(2-chlorophenyl)acetamide
CID 156572240
N-(8-aminosulfanylisoquinolin-6-yl)-2-(2-chlorophenyl)acetamide
CID 156572530
N-[5-aminosulfanyl-1-(fluoromethyl)isoquinolin-7-yl]-2-(2-chlorophenyl)acetamide
CID 156572350
4-[[2-(2-chlorophenyl)acetyl]amino]-N-(4-fluorophenyl)-2-sulfamoylbenzamide
CID 134604003
N-(5-aminosulfanyl-1-cyanoisoquinolin-7-yl)-2-(2-chlorophenyl)acetamide
CID 156572382
(2-chlorophenyl)methyl 2-[4-[(4-fluorophenyl)carbamoyl]phenoxy]propanoate
CID 3254737

Frequently Asked Questions

What is the IUPAC name of N-[3-aminosulfanyl-4-[(4-fluorophenoxy)methyl]phenyl]-2-(2-chlorophenyl)acetamide?
The IUPAC name of N-[3-aminosulfanyl-4-[(4-fluorophenoxy)methyl]phenyl]-2-(2-chlorophenyl)acetamide (CID 167200135) is N-[3-aminosulfanyl-4-[(4-fluorophenoxy)methyl]phenyl]-2-(2-chlorophenyl)acetamide.
What is the SMILES notation for N-[3-aminosulfanyl-4-[(4-fluorophenoxy)methyl]phenyl]-2-(2-chlorophenyl)acetamide?
The canonical SMILES for N-[3-aminosulfanyl-4-[(4-fluorophenoxy)methyl]phenyl]-2-(2-chlorophenyl)acetamide is NSc1cc(NC(=O)Cc2ccccc2Cl)ccc1COc1ccc(F)cc1.
What is the InChIKey of N-[3-aminosulfanyl-4-[(4-fluorophenoxy)methyl]phenyl]-2-(2-chlorophenyl)acetamide?
The InChIKey is PEMRXPMDFUQUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O2S/c22-19-4-2-1-3-14(19)11-21(26)25-17-8-5-15(20(12-17)28-24)13-27-18-9-6-16(23)7-10-18/h1-10,12H,11,13,24H2,(H,25,26).
What are the key properties of N-[3-aminosulfanyl-4-[(4-fluorophenoxy)methyl]phenyl]-2-(2-chlorophenyl)acetamide?
N-[3-aminosulfanyl-4-[(4-fluorophenoxy)methyl]phenyl]-2-(2-chlorophenyl)acetamide has a molecular weight of 416.91 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-aminosulfanyl-4-[(4-fluorophenoxy)methyl]phenyl]-2-(2-chlorophenyl)acetamide is sourced from PubChem (CID 167200135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).