4-bromo-N-(5-methylsulfanylpentyl)-3-nitrobenzamide

C13H17BrN2O3S — CID 104921155

IUPAC4-bromo-N-(5-methylsulfanylpentyl)-3-nitrobenzamide
SMILESCSCCCCCNC(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17BrN2O3S/c1-20-8-4-2-3-7-15-13(17)10-5-6-11(14)12(9-10)16(18)19/h5-6,9H,2-4,7-8H2,1H3,(H,15,17)
InChIKeyNPHCVCMBPPVEKJ-UHFFFAOYSA-N
MW361.26 g/mol
LogP3.62
Rot. Bonds8

About 4-bromo-N-(5-methylsulfanylpentyl)-3-nitrobenzamide

4-bromo-N-(5-methylsulfanylpentyl)-3-nitrobenzamide (PubChem CID 104921155) has the molecular formula C13H17BrN2O3S and a molecular weight of 361.26 g/mol. Its IUPAC name is 4-bromo-N-(5-methylsulfanylpentyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-bromo-N-(5-methylsulfanylpentyl)-3-nitrobenzamide
PubChem CID104921155
Molecular FormulaC13H17BrN2O3S
Molecular Weight361.26 g/mol
Exact Mass360.01
IUPAC Name4-bromo-N-(5-methylsulfanylpentyl)-3-nitrobenzamide
SMILESCSCCCCCNC(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17BrN2O3S/c1-20-8-4-2-3-7-15-13(17)10-5-6-11(14)12(9-10)16(18)19/h5-6,9H,2-4,7-8H2,1H3,(H,15,17)
InChIKeyNPHCVCMBPPVEKJ-UHFFFAOYSA-N
XLogP3.62
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-bromo-3-nitro-N-pentylbenzamide
CID 43215239
6-[(4-bromo-3-nitrobenzoyl)amino]hexanoic acid
CID 43238430
4-bromo-N-(2-cyanoethyl)-3-nitrobenzamide
CID 60659323
4-bromo-3-nitro-N-(3,3,3-trifluoropropyl)benzamide
CID 63226688
4-bromo-N-[2-(methylsulfamoyl)ethyl]-3-nitrobenzamide
CID 106336067
4-bromo-3-nitro-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 9163264
4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185
3,4-dihydroxy-N-(4-methylsulfanylbutyl)benzamide
CID 103957170
5-chloro-N-(4-methylsulfanylbutyl)-2-nitrobenzamide
CID 115635860
N-(3-chloropropyl)-4-methyl-3-nitrobenzamide
CID 3422807
4-chloro-N-(5-hydroxypentyl)-3-nitrobenzamide
CID 107317151
4-fluoro-3-methyl-N-(6-methylsulfanylhexyl)benzamide
CID 113412198

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(5-methylsulfanylpentyl)-3-nitrobenzamide?
The IUPAC name of 4-bromo-N-(5-methylsulfanylpentyl)-3-nitrobenzamide (CID 104921155) is 4-bromo-N-(5-methylsulfanylpentyl)-3-nitrobenzamide.
What is the SMILES notation for 4-bromo-N-(5-methylsulfanylpentyl)-3-nitrobenzamide?
The canonical SMILES for 4-bromo-N-(5-methylsulfanylpentyl)-3-nitrobenzamide is CSCCCCCNC(=O)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 4-bromo-N-(5-methylsulfanylpentyl)-3-nitrobenzamide?
The InChIKey is NPHCVCMBPPVEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3S/c1-20-8-4-2-3-7-15-13(17)10-5-6-11(14)12(9-10)16(18)19/h5-6,9H,2-4,7-8H2,1H3,(H,15,17).
What are the key properties of 4-bromo-N-(5-methylsulfanylpentyl)-3-nitrobenzamide?
4-bromo-N-(5-methylsulfanylpentyl)-3-nitrobenzamide has a molecular weight of 361.26 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(5-methylsulfanylpentyl)-3-nitrobenzamide is sourced from PubChem (CID 104921155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).