5-bromo-N-ethyl-2-nitro-N-prop-2-enylbenzenesulfonamide

C11H13BrN2O4S — CID 78983210

IUPAC5-bromo-N-ethyl-2-nitro-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(CC)S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13BrN2O4S/c1-3-7-13(4-2)19(17,18)11-8-9(12)5-6-10(11)14(15)16/h3,5-6,8H,1,4,7H2,2H3
InChIKeyWRNVIQPJGOTXID-UHFFFAOYSA-N
MW349.21 g/mol
LogP2.55
Rot. Bonds6

About 5-bromo-N-ethyl-2-nitro-N-prop-2-enylbenzenesulfonamide

5-bromo-N-ethyl-2-nitro-N-prop-2-enylbenzenesulfonamide (PubChem CID 78983210) has the molecular formula C11H13BrN2O4S and a molecular weight of 349.21 g/mol. Its IUPAC name is 5-bromo-N-ethyl-2-nitro-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-N-ethyl-2-nitro-N-prop-2-enylbenzenesulfonamide
PubChem CID78983210
Molecular FormulaC11H13BrN2O4S
Molecular Weight349.21 g/mol
Exact Mass347.98
IUPAC Name5-bromo-N-ethyl-2-nitro-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(CC)S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13BrN2O4S/c1-3-7-13(4-2)19(17,18)11-8-9(12)5-6-10(11)14(15)16/h3,5-6,8H,1,4,7H2,2H3
InChIKeyWRNVIQPJGOTXID-UHFFFAOYSA-N
XLogP2.55
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 52.55
H-Bond Donors ≤ 50
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

4-bromo-N-ethyl-2-fluoro-N-prop-2-enylbenzenesulfonamide
CID 116528768
2,5-dibromo-N,N-bis(prop-2-enyl)benzenesulfonamide
CID 51888305
5-bromo-N-butyl-N-methyl-2-nitrobenzenesulfonamide
CID 54902614
5-bromo-N-methyl-N-(2-methylprop-2-enyl)-2-nitrobenzenesulfonamide
CID 113356111
5-bromo-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-nitrobenzenesulfonamide
CID 115638825
5-bromo-2-nitro-N-pent-4-en-2-ylbenzenesulfonamide
CID 115632061
5-bromo-N-(1-cyanopropan-2-yl)-N-methyl-2-nitrobenzenesulfonamide
CID 63224473
5-bromo-N,N-diethyl-2-fluorobenzenesulfonamide
CID 110760985
N-ethyl-2-fluoro-N-prop-2-enylbenzenesulfonamide
CID 115279924
4-chloro-N-(2-hydroxyethyl)-2-nitro-N-prop-2-enylbenzenesulfonamide
CID 115754668
2,5-dibromo-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide
CID 103340007
N,N-diethyl-3-nitro-4-(prop-2-enylamino)benzenesulfonamide
CID 9281040

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-ethyl-2-nitro-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 5-bromo-N-ethyl-2-nitro-N-prop-2-enylbenzenesulfonamide (CID 78983210) is 5-bromo-N-ethyl-2-nitro-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 5-bromo-N-ethyl-2-nitro-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 5-bromo-N-ethyl-2-nitro-N-prop-2-enylbenzenesulfonamide is C=CCN(CC)S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-N-ethyl-2-nitro-N-prop-2-enylbenzenesulfonamide?
The InChIKey is WRNVIQPJGOTXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O4S/c1-3-7-13(4-2)19(17,18)11-8-9(12)5-6-10(11)14(15)16/h3,5-6,8H,1,4,7H2,2H3.
What are the key properties of 5-bromo-N-ethyl-2-nitro-N-prop-2-enylbenzenesulfonamide?
5-bromo-N-ethyl-2-nitro-N-prop-2-enylbenzenesulfonamide has a molecular weight of 349.21 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-ethyl-2-nitro-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 78983210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).