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

C21H17ClF2N2O2S — CID 167200778

IUPACN-[3-aminosulfanyl-4-[(4-fluorophenoxy)methyl]phenyl]-2-(2-chloro-4-fluorophenyl)acetamide
SMILESNSc1cc(NC(=O)Cc2ccc(F)cc2Cl)ccc1COc1ccc(F)cc1
InChIInChI=1S/C21H17ClF2N2O2S/c22-19-10-16(24)3-1-13(19)9-21(27)26-17-6-2-14(20(11-17)29-25)12-28-18-7-4-15(23)5-8-18/h1-8,10-11H,9,12,25H2,(H,26,27)
InChIKeyJOUSEMVBVXDYDJ-UHFFFAOYSA-N
MW434.90 g/mol
LogP5.34
Rot. Bonds7

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

N-[3-aminosulfanyl-4-[(4-fluorophenoxy)methyl]phenyl]-2-(2-chloro-4-fluorophenyl)acetamide (PubChem CID 167200778) has the molecular formula C21H17ClF2N2O2S and a molecular weight of 434.90 g/mol. Its IUPAC name is N-[3-aminosulfanyl-4-[(4-fluorophenoxy)methyl]phenyl]-2-(2-chloro-4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[3-aminosulfanyl-4-[(4-fluorophenoxy)methyl]phenyl]-2-(2-chloro-4-fluorophenyl)acetamide
PubChem CID167200778
Molecular FormulaC21H17ClF2N2O2S
Molecular Weight434.90 g/mol
Exact Mass434.07
IUPAC NameN-[3-aminosulfanyl-4-[(4-fluorophenoxy)methyl]phenyl]-2-(2-chloro-4-fluorophenyl)acetamide
SMILESNSc1cc(NC(=O)Cc2ccc(F)cc2Cl)ccc1COc1ccc(F)cc1
InChIInChI=1S/C21H17ClF2N2O2S/c22-19-10-16(24)3-1-13(19)9-21(27)26-17-6-2-14(20(11-17)29-25)12-28-18-7-4-15(23)5-8-18/h1-8,10-11H,9,12,25H2,(H,26,27)
InChIKeyJOUSEMVBVXDYDJ-UHFFFAOYSA-N
XLogP5.34
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.90
LogP ≤ 55.34
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-[3-aminosulfanyl-4-[(4-fluorophenoxy)methyl]phenyl]-2-(2-chlorophenyl)acetamide
CID 167200135
N-[3-benzylsulfanyl-4-[(4-cyanophenoxy)methyl]phenyl]-2-(2-chloro-4-fluorophenyl)acetamide
CID 167200168
2-(2-chloro-5-fluorophenyl)-N-[4-[(4-fluorophenoxy)methyl]-3-sulfamoylphenyl]acetamide
CID 164596527
2-(2-chloro-4-fluorophenyl)-N-[4-[(5-fluoro-2-pyridinyl)oxymethyl]-3-methylphenyl]acetamide
CID 167200495
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-4-fluorophenyl)-N-(6-chloropyridazin-4-yl)acetamide
CID 162428281
N-(3-amino-4-chlorophenyl)-2-(4-fluorophenoxy)acetamide
CID 16788443
(2R)-1-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylamino]propan-2-ol
CID 51996850
2-(2-chloro-4-fluorophenyl)-N-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)acetamide
CID 122146835
N-(3-amino-4-chlorophenyl)-3-(4-fluorophenoxy)propanamide
CID 29046897
2-chloro-4-fluoro-1-[(4-methoxyphenoxy)methyl]benzene
CID 112788881

Frequently Asked Questions

What is the IUPAC name of N-[3-aminosulfanyl-4-[(4-fluorophenoxy)methyl]phenyl]-2-(2-chloro-4-fluorophenyl)acetamide?
The IUPAC name of N-[3-aminosulfanyl-4-[(4-fluorophenoxy)methyl]phenyl]-2-(2-chloro-4-fluorophenyl)acetamide (CID 167200778) is N-[3-aminosulfanyl-4-[(4-fluorophenoxy)methyl]phenyl]-2-(2-chloro-4-fluorophenyl)acetamide.
What is the SMILES notation for N-[3-aminosulfanyl-4-[(4-fluorophenoxy)methyl]phenyl]-2-(2-chloro-4-fluorophenyl)acetamide?
The canonical SMILES for N-[3-aminosulfanyl-4-[(4-fluorophenoxy)methyl]phenyl]-2-(2-chloro-4-fluorophenyl)acetamide is NSc1cc(NC(=O)Cc2ccc(F)cc2Cl)ccc1COc1ccc(F)cc1.
What is the InChIKey of N-[3-aminosulfanyl-4-[(4-fluorophenoxy)methyl]phenyl]-2-(2-chloro-4-fluorophenyl)acetamide?
The InChIKey is JOUSEMVBVXDYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N2O2S/c22-19-10-16(24)3-1-13(19)9-21(27)26-17-6-2-14(20(11-17)29-25)12-28-18-7-4-15(23)5-8-18/h1-8,10-11H,9,12,25H2,(H,26,27).
What are the key properties of N-[3-aminosulfanyl-4-[(4-fluorophenoxy)methyl]phenyl]-2-(2-chloro-4-fluorophenyl)acetamide?
N-[3-aminosulfanyl-4-[(4-fluorophenoxy)methyl]phenyl]-2-(2-chloro-4-fluorophenyl)acetamide has a molecular weight of 434.90 g/mol, XLogP of 5.34, 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-chloro-4-fluorophenyl)acetamide is sourced from PubChem (CID 167200778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).