3-[(4-bromo-3-nitrobenzoyl)amino]-4-chloro-N-propan-2-ylbenzamide

C17H15BrClN3O4 — CID 55896579

IUPAC3-[(4-bromo-3-nitrobenzoyl)amino]-4-chloro-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(Cl)c(NC(=O)c2ccc(Br)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H15BrClN3O4/c1-9(2)20-16(23)10-4-6-13(19)14(7-10)21-17(24)11-3-5-12(18)15(8-11)22(25)26/h3-9H,1-2H3,(H,20,23)(H,21,24)
InChIKeyWGSVVLRVEXGUNP-UHFFFAOYSA-N
MW440.68 g/mol
LogP4.40
Rot. Bonds5

About 3-[(4-bromo-3-nitrobenzoyl)amino]-4-chloro-N-propan-2-ylbenzamide

3-[(4-bromo-3-nitrobenzoyl)amino]-4-chloro-N-propan-2-ylbenzamide (PubChem CID 55896579) has the molecular formula C17H15BrClN3O4 and a molecular weight of 440.68 g/mol. Its IUPAC name is 3-[(4-bromo-3-nitrobenzoyl)amino]-4-chloro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[(4-bromo-3-nitrobenzoyl)amino]-4-chloro-N-propan-2-ylbenzamide
PubChem CID55896579
Molecular FormulaC17H15BrClN3O4
Molecular Weight440.68 g/mol
Exact Mass438.99
IUPAC Name3-[(4-bromo-3-nitrobenzoyl)amino]-4-chloro-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(Cl)c(NC(=O)c2ccc(Br)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H15BrClN3O4/c1-9(2)20-16(23)10-4-6-13(19)14(7-10)21-17(24)11-3-5-12(18)15(8-11)22(25)26/h3-9H,1-2H3,(H,20,23)(H,21,24)
InChIKeyWGSVVLRVEXGUNP-UHFFFAOYSA-N
XLogP4.40
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.68
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-(5-bromo-2-chlorophenyl)-4-chloro-3-nitrobenzamide
CID 62908558
4-bromo-3-nitro-N-(4-propan-2-ylphenyl)benzamide
CID 7761382
4-chloro-N-(2-chloro-5-methylphenyl)-3-nitrobenzamide
CID 102504215
4-bromo-N-[(2R)-1-hydroxypropan-2-yl]-3-nitrobenzamide
CID 79027938
4-acetamido-3-nitro-N-propan-2-ylbenzamide
CID 596994
2-[(4-bromo-3-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 43091887
4-chloro-3-[(4-methylsulfanylbenzoyl)amino]-N-propan-2-ylbenzamide
CID 87026803
4-bromo-N-(3-chloro-4-methylphenyl)-3-nitrobenzamide
CID 26087185
4-bromo-N-(3-bromo-5-chloro-2-ethoxyphenyl)-3-nitrobenzamide
CID 26159725
4-bromo-N-(1-cyclohexylethyl)-3-nitrobenzamide
CID 62407561
4-chloro-3,5-dinitro-N-propan-2-ylbenzamide
CID 4628263
4-bromo-3-nitro-N-(4,4,4-trifluorobutan-2-yl)benzamide
CID 104854996

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3-nitrobenzoyl)amino]-4-chloro-N-propan-2-ylbenzamide?
The IUPAC name of 3-[(4-bromo-3-nitrobenzoyl)amino]-4-chloro-N-propan-2-ylbenzamide (CID 55896579) is 3-[(4-bromo-3-nitrobenzoyl)amino]-4-chloro-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[(4-bromo-3-nitrobenzoyl)amino]-4-chloro-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[(4-bromo-3-nitrobenzoyl)amino]-4-chloro-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccc(Cl)c(NC(=O)c2ccc(Br)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-[(4-bromo-3-nitrobenzoyl)amino]-4-chloro-N-propan-2-ylbenzamide?
The InChIKey is WGSVVLRVEXGUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClN3O4/c1-9(2)20-16(23)10-4-6-13(19)14(7-10)21-17(24)11-3-5-12(18)15(8-11)22(25)26/h3-9H,1-2H3,(H,20,23)(H,21,24).
What are the key properties of 3-[(4-bromo-3-nitrobenzoyl)amino]-4-chloro-N-propan-2-ylbenzamide?
3-[(4-bromo-3-nitrobenzoyl)amino]-4-chloro-N-propan-2-ylbenzamide has a molecular weight of 440.68 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3-nitrobenzoyl)amino]-4-chloro-N-propan-2-ylbenzamide is sourced from PubChem (CID 55896579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).