N-[2-(4-bromo-3-nitrophenyl)-2-oxoethyl]-N-(2-dibenzothiophen-3-yloxyethyl)benzamide

C29H21BrN2O5S — CID 70034290

IUPACN-[2-(4-bromo-3-nitrophenyl)-2-oxoethyl]-N-(2-dibenzothiophen-3-yloxyethyl)benzamide
SMILESO=C(CN(CCOc1ccc2c(c1)sc1ccccc12)C(=O)c1ccccc1)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C29H21BrN2O5S/c30-24-13-10-20(16-25(24)32(35)36)26(33)18-31(29(34)19-6-2-1-3-7-19)14-15-37-21-11-12-23-22-8-4-5-9-27(22)38-28(23)17-21/h1-13,16-17H,14-15,18H2
InChIKeyKPSZLPYDVOOMAK-UHFFFAOYSA-N
MW589.47 g/mol
LogP7.13
Rot. Bonds9

About N-[2-(4-bromo-3-nitrophenyl)-2-oxoethyl]-N-(2-dibenzothiophen-3-yloxyethyl)benzamide

N-[2-(4-bromo-3-nitrophenyl)-2-oxoethyl]-N-(2-dibenzothiophen-3-yloxyethyl)benzamide (PubChem CID 70034290) has the molecular formula C29H21BrN2O5S and a molecular weight of 589.47 g/mol. Its IUPAC name is N-[2-(4-bromo-3-nitrophenyl)-2-oxoethyl]-N-(2-dibenzothiophen-3-yloxyethyl)benzamide.

Molecular Properties

Compound NameN-[2-(4-bromo-3-nitrophenyl)-2-oxoethyl]-N-(2-dibenzothiophen-3-yloxyethyl)benzamide
PubChem CID70034290
Molecular FormulaC29H21BrN2O5S
Molecular Weight589.47 g/mol
Exact Mass588.04
IUPAC NameN-[2-(4-bromo-3-nitrophenyl)-2-oxoethyl]-N-(2-dibenzothiophen-3-yloxyethyl)benzamide
SMILESO=C(CN(CCOc1ccc2c(c1)sc1ccccc12)C(=O)c1ccccc1)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C29H21BrN2O5S/c30-24-13-10-20(16-25(24)32(35)36)26(33)18-31(29(34)19-6-2-1-3-7-19)14-15-37-21-11-12-23-22-8-4-5-9-27(22)38-28(23)17-21/h1-13,16-17H,14-15,18H2
InChIKeyKPSZLPYDVOOMAK-UHFFFAOYSA-N
XLogP7.13
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.47
LogP ≤ 57.13
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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Related Compounds

2-[benzyl(2-dibenzothiophen-3-yloxyethyl)amino]-1-(4-bromo-3-nitrophenyl)ethanone
CID 70031304
N-[2-[3-[benzyl(methylsulfonyl)amino]-4-chlorophenyl]-2-oxoethyl]-N-(2-dibenzothiophen-3-yloxyethyl)benzamide
CID 70031719
1-(4-bromo-3-nitrophenyl)-2-(dimethylamino)ethanone
CID 170896011
2-phenoxyethyl 4-bromo-3-nitrobenzoate
CID 7363278
N-benzyl-N-[5-[2-[benzyl(2-dibenzothiophen-3-yloxyethyl)amino]acetyl]-2-chlorophenyl]methanesulfonamide
CID 70033963
1-(4-bromo-3-nitrophenyl)-2-[[3-(9H-carbazol-2-yloxy)-1-phenylpropyl]amino]ethanone
CID 70033407
4-bromo-N-[2-(3-bromophenoxy)ethyl]-3-nitrobenzamide
CID 52712998
phenacyl 4-bromo-3-nitrobenzoate
CID 1422605
2-[(4-bromo-3-nitrobenzoyl)-prop-2-ynylamino]acetic acid
CID 79273777
4-bromo-N,N-dibutyl-3-nitrobenzamide
CID 43244140
1-(4-bromo-3-nitrophenyl)propan-1-one
CID 3362692
1-dibenzothiophen-2-yl-2-(dimethylamino)ethanone
CID 170895942

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-3-nitrophenyl)-2-oxoethyl]-N-(2-dibenzothiophen-3-yloxyethyl)benzamide?
The IUPAC name of N-[2-(4-bromo-3-nitrophenyl)-2-oxoethyl]-N-(2-dibenzothiophen-3-yloxyethyl)benzamide (CID 70034290) is N-[2-(4-bromo-3-nitrophenyl)-2-oxoethyl]-N-(2-dibenzothiophen-3-yloxyethyl)benzamide.
What is the SMILES notation for N-[2-(4-bromo-3-nitrophenyl)-2-oxoethyl]-N-(2-dibenzothiophen-3-yloxyethyl)benzamide?
The canonical SMILES for N-[2-(4-bromo-3-nitrophenyl)-2-oxoethyl]-N-(2-dibenzothiophen-3-yloxyethyl)benzamide is O=C(CN(CCOc1ccc2c(c1)sc1ccccc12)C(=O)c1ccccc1)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(4-bromo-3-nitrophenyl)-2-oxoethyl]-N-(2-dibenzothiophen-3-yloxyethyl)benzamide?
The InChIKey is KPSZLPYDVOOMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21BrN2O5S/c30-24-13-10-20(16-25(24)32(35)36)26(33)18-31(29(34)19-6-2-1-3-7-19)14-15-37-21-11-12-23-22-8-4-5-9-27(22)38-28(23)17-21/h1-13,16-17H,14-15,18H2.
What are the key properties of N-[2-(4-bromo-3-nitrophenyl)-2-oxoethyl]-N-(2-dibenzothiophen-3-yloxyethyl)benzamide?
N-[2-(4-bromo-3-nitrophenyl)-2-oxoethyl]-N-(2-dibenzothiophen-3-yloxyethyl)benzamide has a molecular weight of 589.47 g/mol, XLogP of 7.13, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-3-nitrophenyl)-2-oxoethyl]-N-(2-dibenzothiophen-3-yloxyethyl)benzamide is sourced from PubChem (CID 70034290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).