5-bromo-N-methyl-N-(2-methylprop-2-enyl)-2-nitrobenzenesulfonamide

C11H13BrN2O4S — CID 113356111

IUPAC5-bromo-N-methyl-N-(2-methylprop-2-enyl)-2-nitrobenzenesulfonamide
SMILESC=C(C)CN(C)S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13BrN2O4S/c1-8(2)7-13(3)19(17,18)11-6-9(12)4-5-10(11)14(15)16/h4-6H,1,7H2,2-3H3
InChIKeyVOPVZEHZRHVVSD-UHFFFAOYSA-N
MW349.21 g/mol
LogP2.55
Rot. Bonds5

About 5-bromo-N-methyl-N-(2-methylprop-2-enyl)-2-nitrobenzenesulfonamide

5-bromo-N-methyl-N-(2-methylprop-2-enyl)-2-nitrobenzenesulfonamide (PubChem CID 113356111) has the molecular formula C11H13BrN2O4S and a molecular weight of 349.21 g/mol. Its IUPAC name is 5-bromo-N-methyl-N-(2-methylprop-2-enyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-N-methyl-N-(2-methylprop-2-enyl)-2-nitrobenzenesulfonamide
PubChem CID113356111
Molecular FormulaC11H13BrN2O4S
Molecular Weight349.21 g/mol
Exact Mass347.98
IUPAC Name5-bromo-N-methyl-N-(2-methylprop-2-enyl)-2-nitrobenzenesulfonamide
SMILESC=C(C)CN(C)S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13BrN2O4S/c1-8(2)7-13(3)19(17,18)11-6-9(12)4-5-10(11)14(15)16/h4-6H,1,7H2,2-3H3
InChIKeyVOPVZEHZRHVVSD-UHFFFAOYSA-N
XLogP2.55
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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

5-bromo-N-butyl-N-methyl-2-nitrobenzenesulfonamide
CID 54902614
5-bromo-2-methoxy-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 113356114
5-bromo-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-nitrobenzenesulfonamide
CID 115638825
5-bromo-N-ethyl-2-nitro-N-prop-2-enylbenzenesulfonamide
CID 78983210
5-bromo-N-(1-cyanopropan-2-yl)-N-methyl-2-nitrobenzenesulfonamide
CID 63224473
5-bromo-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide
CID 61052286
2-[(3-fluoro-4-nitrophenyl)sulfonyl-methylamino]acetic acid
CID 82843672
5-bromo-N-[2-(methanesulfonamido)ethyl]-2-nitrobenzenesulfonamide
CID 61016762
2-[(5-bromo-2-nitrophenyl)sulfonylamino]-N-propylacetamide
CID 61016948
5-bromo-2-nitro-N-pent-4-en-2-ylbenzenesulfonamide
CID 115632061
5-bromo-2-nitro-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide
CID 104854791
N-(5-bromo-2-nitrophenyl)-N-methylmethanesulfonamide
CID 134507874

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-methyl-N-(2-methylprop-2-enyl)-2-nitrobenzenesulfonamide?
The IUPAC name of 5-bromo-N-methyl-N-(2-methylprop-2-enyl)-2-nitrobenzenesulfonamide (CID 113356111) is 5-bromo-N-methyl-N-(2-methylprop-2-enyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for 5-bromo-N-methyl-N-(2-methylprop-2-enyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for 5-bromo-N-methyl-N-(2-methylprop-2-enyl)-2-nitrobenzenesulfonamide is C=C(C)CN(C)S(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-N-methyl-N-(2-methylprop-2-enyl)-2-nitrobenzenesulfonamide?
The InChIKey is VOPVZEHZRHVVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O4S/c1-8(2)7-13(3)19(17,18)11-6-9(12)4-5-10(11)14(15)16/h4-6H,1,7H2,2-3H3.
What are the key properties of 5-bromo-N-methyl-N-(2-methylprop-2-enyl)-2-nitrobenzenesulfonamide?
5-bromo-N-methyl-N-(2-methylprop-2-enyl)-2-nitrobenzenesulfonamide has a molecular weight of 349.21 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-methyl-N-(2-methylprop-2-enyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 113356111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).