4-[(4-chlorophenyl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide

C21H25ClN2O2S — CID 2111804

IUPAC4-[(4-chlorophenyl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide
SMILESO=C(NCCCN1CCOCC1)c1ccc(CSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H25ClN2O2S/c22-19-6-8-20(9-7-19)27-16-17-2-4-18(5-3-17)21(25)23-10-1-11-24-12-14-26-15-13-24/h2-9H,1,10-16H2,(H,23,25)
InChIKeyGVJFROFMCPTHEH-UHFFFAOYSA-N
MW404.96 g/mol
LogP4.08
Rot. Bonds8

About 4-[(4-chlorophenyl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide

4-[(4-chlorophenyl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 2111804) has the molecular formula C21H25ClN2O2S and a molecular weight of 404.96 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide
PubChem CID2111804
Molecular FormulaC21H25ClN2O2S
Molecular Weight404.96 g/mol
Exact Mass404.13
IUPAC Name4-[(4-chlorophenyl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide
SMILESO=C(NCCCN1CCOCC1)c1ccc(CSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H25ClN2O2S/c22-19-6-8-20(9-7-19)27-16-17-2-4-18(5-3-17)21(25)23-10-1-11-24-12-14-26-15-13-24/h2-9H,1,10-16H2,(H,23,25)
InChIKeyGVJFROFMCPTHEH-UHFFFAOYSA-N
XLogP4.08
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.96
LogP ≤ 54.08
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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Related Compounds

CID 1153922
CID 1153922
CID 146025790
CID 146025790
CID 875414
CID 875414
CID 1798703
CID 1798703
CID 2200941
CID 2200941
CID 2579405
CID 2579405
CID 2914001
CID 2914001
CID 824493
CID 824493
CID 73672459
CID 73672459
CID 2201119
CID 2201119
CID 11948783
CID 11948783
CID 25163856
CID 25163856

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide?
The IUPAC name of 4-[(4-chlorophenyl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide (CID 2111804) is 4-[(4-chlorophenyl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide.
What is the SMILES notation for 4-[(4-chlorophenyl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide?
The canonical SMILES for 4-[(4-chlorophenyl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide is O=C(NCCCN1CCOCC1)c1ccc(CSc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide?
The InChIKey is GVJFROFMCPTHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O2S/c22-19-6-8-20(9-7-19)27-16-17-2-4-18(5-3-17)21(25)23-10-1-11-24-12-14-26-15-13-24/h2-9H,1,10-16H2,(H,23,25).
What are the key properties of 4-[(4-chlorophenyl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide?
4-[(4-chlorophenyl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 404.96 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 2111804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).