5-bromo-2-nitro-N-pent-4-en-2-ylbenzenesulfonamide

C11H13BrN2O4S — CID 115632061

IUPAC5-bromo-2-nitro-N-pent-4-en-2-ylbenzenesulfonamide
SMILESC=CCC(C)NS(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13BrN2O4S/c1-3-4-8(2)13-19(17,18)11-7-9(12)5-6-10(11)14(15)16/h3,5-8,13H,1,4H2,2H3
InChIKeyOAHPJJISHDPVBR-UHFFFAOYSA-N
MW349.21 g/mol
LogP2.60
Rot. Bonds6

About 5-bromo-2-nitro-N-pent-4-en-2-ylbenzenesulfonamide

5-bromo-2-nitro-N-pent-4-en-2-ylbenzenesulfonamide (PubChem CID 115632061) has the molecular formula C11H13BrN2O4S and a molecular weight of 349.21 g/mol. Its IUPAC name is 5-bromo-2-nitro-N-pent-4-en-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-nitro-N-pent-4-en-2-ylbenzenesulfonamide
PubChem CID115632061
Molecular FormulaC11H13BrN2O4S
Molecular Weight349.21 g/mol
Exact Mass347.98
IUPAC Name5-bromo-2-nitro-N-pent-4-en-2-ylbenzenesulfonamide
SMILESC=CCC(C)NS(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13BrN2O4S/c1-3-4-8(2)13-19(17,18)11-7-9(12)5-6-10(11)14(15)16/h3,5-8,13H,1,4H2,2H3
InChIKeyOAHPJJISHDPVBR-UHFFFAOYSA-N
XLogP2.60
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

5-bromo-2-nitro-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide
CID 104854791
5-bromo-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzenesulfonamide
CID 115638852
methyl 2-[(5-bromo-2-nitrophenyl)sulfonylamino]propanoate
CID 61051644
3-amino-5-bromo-2-methyl-N-pent-4-en-2-ylbenzenesulfonamide
CID 114380177
5-bromo-N-(2-methylsulfinylpropyl)-2-nitrobenzenesulfonamide
CID 115763706
5-bromo-N-ethyl-2-nitro-N-prop-2-enylbenzenesulfonamide
CID 78983210
N-(3-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride
CID 119972778
5-bromo-N-[2-(methanesulfonamido)ethyl]-2-nitrobenzenesulfonamide
CID 61016762
5-bromo-2-nitro-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide
CID 115650639
5-bromo-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide
CID 61052286
5-bromo-2-nitro-N-(2-prop-2-enoxypropyl)aniline
CID 114263323
5-bromo-N-(4-methylphenyl)-2-nitrobenzenesulfonamide
CID 61016849

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-nitro-N-pent-4-en-2-ylbenzenesulfonamide?
The IUPAC name of 5-bromo-2-nitro-N-pent-4-en-2-ylbenzenesulfonamide (CID 115632061) is 5-bromo-2-nitro-N-pent-4-en-2-ylbenzenesulfonamide.
What is the SMILES notation for 5-bromo-2-nitro-N-pent-4-en-2-ylbenzenesulfonamide?
The canonical SMILES for 5-bromo-2-nitro-N-pent-4-en-2-ylbenzenesulfonamide is C=CCC(C)NS(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-2-nitro-N-pent-4-en-2-ylbenzenesulfonamide?
The InChIKey is OAHPJJISHDPVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O4S/c1-3-4-8(2)13-19(17,18)11-7-9(12)5-6-10(11)14(15)16/h3,5-8,13H,1,4H2,2H3.
What are the key properties of 5-bromo-2-nitro-N-pent-4-en-2-ylbenzenesulfonamide?
5-bromo-2-nitro-N-pent-4-en-2-ylbenzenesulfonamide has a molecular weight of 349.21 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-nitro-N-pent-4-en-2-ylbenzenesulfonamide is sourced from PubChem (CID 115632061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).