2-benzylsulfanyl-N-[[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]propanamide

C24H23ClN2O2S — CID 3110500

IUPAC2-benzylsulfanyl-N-[[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]propanamide
SMILESCC(SCc1ccccc1)C(=O)NN=Cc1ccc(OCc2cccc(Cl)c2)cc1
InChIInChI=1S/C24H23ClN2O2S/c1-18(30-17-20-6-3-2-4-7-20)24(28)27-26-15-19-10-12-23(13-11-19)29-16-21-8-5-9-22(25)14-21/h2-15,18H,16-17H2,1H3,(H,27,28)
InChIKeyXKGDPBSOOAMXKB-UHFFFAOYSA-N
MW438.98 g/mol
LogP5.69
Rot. Bonds9

About 2-benzylsulfanyl-N-[[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]propanamide

2-benzylsulfanyl-N-[[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]propanamide (PubChem CID 3110500) has the molecular formula C24H23ClN2O2S and a molecular weight of 438.98 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]propanamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]propanamide
PubChem CID3110500
Molecular FormulaC24H23ClN2O2S
Molecular Weight438.98 g/mol
Exact Mass438.12
IUPAC Name2-benzylsulfanyl-N-[[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]propanamide
SMILESCC(SCc1ccccc1)C(=O)NN=Cc1ccc(OCc2cccc(Cl)c2)cc1
InChIInChI=1S/C24H23ClN2O2S/c1-18(30-17-20-6-3-2-4-7-20)24(28)27-26-15-19-10-12-23(13-11-19)29-16-21-8-5-9-22(25)14-21/h2-15,18H,16-17H2,1H3,(H,27,28)
InChIKeyXKGDPBSOOAMXKB-UHFFFAOYSA-N
XLogP5.69
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.98
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-benzylsulfanyl-N-[(4-ethoxyphenyl)methylideneamino]propanamide
CID 3110478
2-(2,4-dichlorophenoxy)-N-[(4-phenylmethoxyphenyl)methylideneamino]propanamide
CID 3295271
(2S)-2-(4-chlorophenoxy)-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]propanamide
CID 6896991
N-[(Z)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-2-hydroxybenzamide
CID 94838632
(2R)-2-benzylsulfanyl-N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide
CID 94837998
N-[[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-4-methoxybenzamide
CID 1274166
N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
CID 17246369
2-benzylsulfanyl-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 3110461
2-bromo-N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 17245419
2-benzylsulfanyl-N-[[4-[2-(furan-2-ylmethylamino)-2-oxoethoxy]phenyl]methylideneamino]propanamide
CID 3138976
N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 43881044
2-benzylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]propanamide
CID 3110453

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]propanamide?
The IUPAC name of 2-benzylsulfanyl-N-[[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]propanamide (CID 3110500) is 2-benzylsulfanyl-N-[[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]propanamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]propanamide?
The canonical SMILES for 2-benzylsulfanyl-N-[[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]propanamide is CC(SCc1ccccc1)C(=O)NN=Cc1ccc(OCc2cccc(Cl)c2)cc1.
What is the InChIKey of 2-benzylsulfanyl-N-[[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]propanamide?
The InChIKey is XKGDPBSOOAMXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O2S/c1-18(30-17-20-6-3-2-4-7-20)24(28)27-26-15-19-10-12-23(13-11-19)29-16-21-8-5-9-22(25)14-21/h2-15,18H,16-17H2,1H3,(H,27,28).
What are the key properties of 2-benzylsulfanyl-N-[[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]propanamide?
2-benzylsulfanyl-N-[[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]propanamide has a molecular weight of 438.98 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-[[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]propanamide is sourced from PubChem (CID 3110500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).