N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(morpholin-4-ylmethyl)benzamide

C21H24ClFN2O2S — CID 2176920

IUPACN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(morpholin-4-ylmethyl)benzamide
SMILESO=C(NCCSCc1c(F)cccc1Cl)c1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C21H24ClFN2O2S/c22-19-2-1-3-20(23)18(19)15-28-13-8-24-21(26)17-6-4-16(5-7-17)14-25-9-11-27-12-10-25/h1-7H,8-15H2,(H,24,26)
InChIKeyYDRMHCIUPKBSHT-UHFFFAOYSA-N
MW422.95 g/mol
LogP3.97
Rot. Bonds8

About N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(morpholin-4-ylmethyl)benzamide

N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(morpholin-4-ylmethyl)benzamide (PubChem CID 2176920) has the molecular formula C21H24ClFN2O2S and a molecular weight of 422.95 g/mol. Its IUPAC name is N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(morpholin-4-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(morpholin-4-ylmethyl)benzamide
PubChem CID2176920
Molecular FormulaC21H24ClFN2O2S
Molecular Weight422.95 g/mol
Exact Mass422.12
IUPAC NameN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(morpholin-4-ylmethyl)benzamide
SMILESO=C(NCCSCc1c(F)cccc1Cl)c1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C21H24ClFN2O2S/c22-19-2-1-3-20(23)18(19)15-28-13-8-24-21(26)17-6-4-16(5-7-17)14-25-9-11-27-12-10-25/h1-7H,8-15H2,(H,24,26)
InChIKeyYDRMHCIUPKBSHT-UHFFFAOYSA-N
XLogP3.97
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.95
LogP ≤ 53.97
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-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(morpholin-4-ylmethyl)benzamide?
The IUPAC name of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(morpholin-4-ylmethyl)benzamide (CID 2176920) is N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(morpholin-4-ylmethyl)benzamide.
What is the SMILES notation for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(morpholin-4-ylmethyl)benzamide?
The canonical SMILES for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(morpholin-4-ylmethyl)benzamide is O=C(NCCSCc1c(F)cccc1Cl)c1ccc(CN2CCOCC2)cc1.
What is the InChIKey of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(morpholin-4-ylmethyl)benzamide?
The InChIKey is YDRMHCIUPKBSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN2O2S/c22-19-2-1-3-20(23)18(19)15-28-13-8-24-21(26)17-6-4-16(5-7-17)14-25-9-11-27-12-10-25/h1-7H,8-15H2,(H,24,26).
What are the key properties of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(morpholin-4-ylmethyl)benzamide?
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(morpholin-4-ylmethyl)benzamide has a molecular weight of 422.95 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(morpholin-4-ylmethyl)benzamide is sourced from PubChem (CID 2176920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).