2-bromo-N-(3-methylsulfanylcyclopentyl)-3-nitrobenzamide

C13H15BrN2O3S — CID 106547462

IUPAC2-bromo-N-(3-methylsulfanylcyclopentyl)-3-nitrobenzamide
SMILESCSC1CCC(NC(=O)c2cccc([N+](=O)[O-])c2Br)C1
InChIInChI=1S/C13H15BrN2O3S/c1-20-9-6-5-8(7-9)15-13(17)10-3-2-4-11(12(10)14)16(18)19/h2-4,8-9H,5-7H2,1H3,(H,15,17)
InChIKeyAPKQOKSAKODIMH-UHFFFAOYSA-N
MW359.25 g/mol
LogP3.37
Rot. Bonds4

About 2-bromo-N-(3-methylsulfanylcyclopentyl)-3-nitrobenzamide

2-bromo-N-(3-methylsulfanylcyclopentyl)-3-nitrobenzamide (PubChem CID 106547462) has the molecular formula C13H15BrN2O3S and a molecular weight of 359.25 g/mol. Its IUPAC name is 2-bromo-N-(3-methylsulfanylcyclopentyl)-3-nitrobenzamide.

Molecular Properties

Compound Name2-bromo-N-(3-methylsulfanylcyclopentyl)-3-nitrobenzamide
PubChem CID106547462
Molecular FormulaC13H15BrN2O3S
Molecular Weight359.25 g/mol
Exact Mass358.00
IUPAC Name2-bromo-N-(3-methylsulfanylcyclopentyl)-3-nitrobenzamide
SMILESCSC1CCC(NC(=O)c2cccc([N+](=O)[O-])c2Br)C1
InChIInChI=1S/C13H15BrN2O3S/c1-20-9-6-5-8(7-9)15-13(17)10-3-2-4-11(12(10)14)16(18)19/h2-4,8-9H,5-7H2,1H3,(H,15,17)
InChIKeyAPKQOKSAKODIMH-UHFFFAOYSA-N
XLogP3.37
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 53.37
H-Bond Donors ≤ 51
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

4-amino-N-(3-methylsulfanylcyclopentyl)-3-nitrobenzamide
CID 103708443
2-amino-5-methyl-N-(3-methylsulfanylcyclopentyl)benzamide
CID 114122249
3-methylsulfanyl-N-[(2-nitrophenyl)methyl]cyclopentan-1-amine
CID 103926173
2-methyl-N-[4-(methylamino)cyclohexyl]-3-nitrobenzamide
CID 79117750
2-amino-N-(3-methylsulfanylcyclopentyl)-5-nitropyridine-3-carboxamide
CID 104589608
N-cyclopropyl-2-(cyclopropylamino)-3-nitrobenzamide
CID 67433398
N-cyclopropyl-3-nitro-2-(propylamino)benzamide
CID 112580551
N-(3-methylsulfanylcyclopentyl)-1,2,3,4-tetrahydroquinoline-5-carboxamide
CID 104954846
N-(4-aminocyclohexyl)-2-methyl-3-nitrobenzamide;hydrochloride
CID 119474933
2-amino-N-[(1S,3S)-3-methylsulfanylcyclopentyl]-5-(trifluoromethyl)benzamide
CID 99815703
2-chloro-N-(4-hydroxycyclohexyl)-3-nitrobenzamide
CID 104966705
2-methyl-N-(2-methylpiperidin-4-yl)-3-nitrobenzamide;hydrochloride
CID 120602042

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-methylsulfanylcyclopentyl)-3-nitrobenzamide?
The IUPAC name of 2-bromo-N-(3-methylsulfanylcyclopentyl)-3-nitrobenzamide (CID 106547462) is 2-bromo-N-(3-methylsulfanylcyclopentyl)-3-nitrobenzamide.
What is the SMILES notation for 2-bromo-N-(3-methylsulfanylcyclopentyl)-3-nitrobenzamide?
The canonical SMILES for 2-bromo-N-(3-methylsulfanylcyclopentyl)-3-nitrobenzamide is CSC1CCC(NC(=O)c2cccc([N+](=O)[O-])c2Br)C1.
What is the InChIKey of 2-bromo-N-(3-methylsulfanylcyclopentyl)-3-nitrobenzamide?
The InChIKey is APKQOKSAKODIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3S/c1-20-9-6-5-8(7-9)15-13(17)10-3-2-4-11(12(10)14)16(18)19/h2-4,8-9H,5-7H2,1H3,(H,15,17).
What are the key properties of 2-bromo-N-(3-methylsulfanylcyclopentyl)-3-nitrobenzamide?
2-bromo-N-(3-methylsulfanylcyclopentyl)-3-nitrobenzamide has a molecular weight of 359.25 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-methylsulfanylcyclopentyl)-3-nitrobenzamide is sourced from PubChem (CID 106547462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).