2-[benzyl(2-dibenzothiophen-3-yloxyethyl)amino]-1-(4-bromo-3-nitrophenyl)ethanone

C29H23BrN2O4S — CID 70031304

IUPAC2-[benzyl(2-dibenzothiophen-3-yloxyethyl)amino]-1-(4-bromo-3-nitrophenyl)ethanone
SMILESO=C(CN(CCOc1ccc2c(c1)sc1ccccc12)Cc1ccccc1)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C29H23BrN2O4S/c30-25-13-10-21(16-26(25)32(34)35)27(33)19-31(18-20-6-2-1-3-7-20)14-15-36-22-11-12-24-23-8-4-5-9-28(23)37-29(24)17-22/h1-13,16-17H,14-15,18-19H2
InChIKeyNNQOQDMNSACGDH-UHFFFAOYSA-N
MW575.48 g/mol
LogP7.49
Rot. Bonds10

About 2-[benzyl(2-dibenzothiophen-3-yloxyethyl)amino]-1-(4-bromo-3-nitrophenyl)ethanone

2-[benzyl(2-dibenzothiophen-3-yloxyethyl)amino]-1-(4-bromo-3-nitrophenyl)ethanone (PubChem CID 70031304) has the molecular formula C29H23BrN2O4S and a molecular weight of 575.48 g/mol. Its IUPAC name is 2-[benzyl(2-dibenzothiophen-3-yloxyethyl)amino]-1-(4-bromo-3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[benzyl(2-dibenzothiophen-3-yloxyethyl)amino]-1-(4-bromo-3-nitrophenyl)ethanone
PubChem CID70031304
Molecular FormulaC29H23BrN2O4S
Molecular Weight575.48 g/mol
Exact Mass574.06
IUPAC Name2-[benzyl(2-dibenzothiophen-3-yloxyethyl)amino]-1-(4-bromo-3-nitrophenyl)ethanone
SMILESO=C(CN(CCOc1ccc2c(c1)sc1ccccc12)Cc1ccccc1)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C29H23BrN2O4S/c30-25-13-10-21(16-26(25)32(34)35)27(33)19-31(18-20-6-2-1-3-7-20)14-15-36-22-11-12-24-23-8-4-5-9-28(23)37-29(24)17-22/h1-13,16-17H,14-15,18-19H2
InChIKeyNNQOQDMNSACGDH-UHFFFAOYSA-N
XLogP7.49
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.48
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 2-[benzyl(2-dibenzothiophen-3-yloxyethyl)amino]-1-(4-bromo-3-nitrophenyl)ethanone?
The IUPAC name of 2-[benzyl(2-dibenzothiophen-3-yloxyethyl)amino]-1-(4-bromo-3-nitrophenyl)ethanone (CID 70031304) is 2-[benzyl(2-dibenzothiophen-3-yloxyethyl)amino]-1-(4-bromo-3-nitrophenyl)ethanone.
What is the SMILES notation for 2-[benzyl(2-dibenzothiophen-3-yloxyethyl)amino]-1-(4-bromo-3-nitrophenyl)ethanone?
The canonical SMILES for 2-[benzyl(2-dibenzothiophen-3-yloxyethyl)amino]-1-(4-bromo-3-nitrophenyl)ethanone is O=C(CN(CCOc1ccc2c(c1)sc1ccccc12)Cc1ccccc1)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[benzyl(2-dibenzothiophen-3-yloxyethyl)amino]-1-(4-bromo-3-nitrophenyl)ethanone?
The InChIKey is NNQOQDMNSACGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23BrN2O4S/c30-25-13-10-21(16-26(25)32(34)35)27(33)19-31(18-20-6-2-1-3-7-20)14-15-36-22-11-12-24-23-8-4-5-9-28(23)37-29(24)17-22/h1-13,16-17H,14-15,18-19H2.
What are the key properties of 2-[benzyl(2-dibenzothiophen-3-yloxyethyl)amino]-1-(4-bromo-3-nitrophenyl)ethanone?
2-[benzyl(2-dibenzothiophen-3-yloxyethyl)amino]-1-(4-bromo-3-nitrophenyl)ethanone has a molecular weight of 575.48 g/mol, XLogP of 7.49, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(2-dibenzothiophen-3-yloxyethyl)amino]-1-(4-bromo-3-nitrophenyl)ethanone is sourced from PubChem (CID 70031304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).