4-(4-bromophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide

C20H22BrN3O4S — CID 4547202

IUPAC4-(4-bromophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide
SMILESO=C(NCCCN1CCOCC1)c1ccc(Sc2ccc(Br)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22BrN3O4S/c21-16-3-5-17(6-4-16)29-19-7-2-15(14-18(19)24(26)27)20(25)22-8-1-9-23-10-12-28-13-11-23/h2-7,14H,1,8-13H2,(H,22,25)
InChIKeyFEMYVHLBJGJAMB-UHFFFAOYSA-N
MW480.38 g/mol
LogP3.96
Rot. Bonds8

About 4-(4-bromophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide

4-(4-bromophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide (PubChem CID 4547202) has the molecular formula C20H22BrN3O4S and a molecular weight of 480.38 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide
PubChem CID4547202
Molecular FormulaC20H22BrN3O4S
Molecular Weight480.38 g/mol
Exact Mass479.05
IUPAC Name4-(4-bromophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide
SMILESO=C(NCCCN1CCOCC1)c1ccc(Sc2ccc(Br)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22BrN3O4S/c21-16-3-5-17(6-4-16)29-19-7-2-15(14-18(19)24(26)27)20(25)22-8-1-9-23-10-12-28-13-11-23/h2-7,14H,1,8-13H2,(H,22,25)
InChIKeyFEMYVHLBJGJAMB-UHFFFAOYSA-N
XLogP3.96
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.38
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide?
The IUPAC name of 4-(4-bromophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide (CID 4547202) is 4-(4-bromophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide.
What is the SMILES notation for 4-(4-bromophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide?
The canonical SMILES for 4-(4-bromophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide is O=C(NCCCN1CCOCC1)c1ccc(Sc2ccc(Br)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-bromophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide?
The InChIKey is FEMYVHLBJGJAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O4S/c21-16-3-5-17(6-4-16)29-19-7-2-15(14-18(19)24(26)27)20(25)22-8-1-9-23-10-12-28-13-11-23/h2-7,14H,1,8-13H2,(H,22,25).
What are the key properties of 4-(4-bromophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide?
4-(4-bromophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide has a molecular weight of 480.38 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide is sourced from PubChem (CID 4547202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).