N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(morpholin-4-ylmethyl)benzamide

C21H24Cl2N2O2S — CID 2914001

IUPACN-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(morpholin-4-ylmethyl)benzamide
SMILESO=C(NCCSCc1ccc(Cl)cc1Cl)c1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C21H24Cl2N2O2S/c22-19-6-5-18(20(23)13-19)15-28-12-7-24-21(26)17-3-1-16(2-4-17)14-25-8-10-27-11-9-25/h1-6,13H,7-12,14-15H2,(H,24,26)
InChIKeyJZMQVIHLDJAZFB-UHFFFAOYSA-N
MW439.41 g/mol
LogP4.49
Rot. Bonds8

About N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(morpholin-4-ylmethyl)benzamide

N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(morpholin-4-ylmethyl)benzamide (PubChem CID 2914001) has the molecular formula C21H24Cl2N2O2S and a molecular weight of 439.41 g/mol. Its IUPAC name is N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(morpholin-4-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(morpholin-4-ylmethyl)benzamide
PubChem CID2914001
Molecular FormulaC21H24Cl2N2O2S
Molecular Weight439.41 g/mol
Exact Mass438.09
IUPAC NameN-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(morpholin-4-ylmethyl)benzamide
SMILESO=C(NCCSCc1ccc(Cl)cc1Cl)c1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C21H24Cl2N2O2S/c22-19-6-5-18(20(23)13-19)15-28-12-7-24-21(26)17-3-1-16(2-4-17)14-25-8-10-27-11-9-25/h1-6,13H,7-12,14-15H2,(H,24,26)
InChIKeyJZMQVIHLDJAZFB-UHFFFAOYSA-N
XLogP4.49
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.41
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(morpholin-4-ylmethyl)benzamide?
The IUPAC name of N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(morpholin-4-ylmethyl)benzamide (CID 2914001) is N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(morpholin-4-ylmethyl)benzamide.
What is the SMILES notation for N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(morpholin-4-ylmethyl)benzamide?
The canonical SMILES for N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(morpholin-4-ylmethyl)benzamide is O=C(NCCSCc1ccc(Cl)cc1Cl)c1ccc(CN2CCOCC2)cc1.
What is the InChIKey of N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(morpholin-4-ylmethyl)benzamide?
The InChIKey is JZMQVIHLDJAZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O2S/c22-19-6-5-18(20(23)13-19)15-28-12-7-24-21(26)17-3-1-16(2-4-17)14-25-8-10-27-11-9-25/h1-6,13H,7-12,14-15H2,(H,24,26).
What are the key properties of N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(morpholin-4-ylmethyl)benzamide?
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(morpholin-4-ylmethyl)benzamide has a molecular weight of 439.41 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(morpholin-4-ylmethyl)benzamide is sourced from PubChem (CID 2914001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).