N-[2-(4-bromophenyl)sulfanylethyl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide

C15H14BrN3O4S — CID 8649380

IUPACN-[2-(4-bromophenyl)sulfanylethyl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide
SMILESO=C(COc1cccnc1[N+](=O)[O-])NCCSc1ccc(Br)cc1
InChIInChI=1S/C15H14BrN3O4S/c16-11-3-5-12(6-4-11)24-9-8-17-14(20)10-23-13-2-1-7-18-15(13)19(21)22/h1-7H,8-10H2,(H,17,20)
InChIKeyUFKUHPONPMXUPV-UHFFFAOYSA-N
MW412.27 g/mol
LogP3.04
Rot. Bonds8

About N-[2-(4-bromophenyl)sulfanylethyl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide

N-[2-(4-bromophenyl)sulfanylethyl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide (PubChem CID 8649380) has the molecular formula C15H14BrN3O4S and a molecular weight of 412.27 g/mol. Its IUPAC name is N-[2-(4-bromophenyl)sulfanylethyl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide.

Molecular Properties

Compound NameN-[2-(4-bromophenyl)sulfanylethyl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide
PubChem CID8649380
Molecular FormulaC15H14BrN3O4S
Molecular Weight412.27 g/mol
Exact Mass410.99
IUPAC NameN-[2-(4-bromophenyl)sulfanylethyl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide
SMILESO=C(COc1cccnc1[N+](=O)[O-])NCCSc1ccc(Br)cc1
InChIInChI=1S/C15H14BrN3O4S/c16-11-3-5-12(6-4-11)24-9-8-17-14(20)10-23-13-2-1-7-18-15(13)19(21)22/h1-7H,8-10H2,(H,17,20)
InChIKeyUFKUHPONPMXUPV-UHFFFAOYSA-N
XLogP3.04
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.27
LogP ≤ 53.04
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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Related Compounds

N-(2-hydroxyethyl)-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 43509914
N-(2-methylpropyl)-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 3895625
2-(2-bromophenoxy)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 8957063
N-[(2-fluorophenyl)methyl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 8650969
N-cyclopropyl-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 3578333
2-[(2-nitro-3-pyridinyl)oxy]-N-(1-phenylethyl)acetamide
CID 18077327
N-(3-methylsulfanylphenyl)-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 8893390
2-[(2-nitro-3-pyridinyl)oxy]-N-(propan-2-ylcarbamoyl)acetamide
CID 3493079
N-[2-(4-bromophenyl)sulfanylethyl]-2-(4-propanoylphenoxy)acetamide
CID 17394310
N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 78745371
2-[(2-nitro-3-pyridinyl)oxymethyl]prop-2-ene-1-thiol
CID 103073721
2-[(2-nitro-3-pyridinyl)oxy]-N-(4-sulfamoylphenyl)acetamide
CID 3347612

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenyl)sulfanylethyl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide?
The IUPAC name of N-[2-(4-bromophenyl)sulfanylethyl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide (CID 8649380) is N-[2-(4-bromophenyl)sulfanylethyl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide.
What is the SMILES notation for N-[2-(4-bromophenyl)sulfanylethyl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide?
The canonical SMILES for N-[2-(4-bromophenyl)sulfanylethyl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide is O=C(COc1cccnc1[N+](=O)[O-])NCCSc1ccc(Br)cc1.
What is the InChIKey of N-[2-(4-bromophenyl)sulfanylethyl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide?
The InChIKey is UFKUHPONPMXUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O4S/c16-11-3-5-12(6-4-11)24-9-8-17-14(20)10-23-13-2-1-7-18-15(13)19(21)22/h1-7H,8-10H2,(H,17,20).
What are the key properties of N-[2-(4-bromophenyl)sulfanylethyl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide?
N-[2-(4-bromophenyl)sulfanylethyl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide has a molecular weight of 412.27 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenyl)sulfanylethyl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide is sourced from PubChem (CID 8649380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).