N-(2-bromoprop-2-enyl)-2-chloro-5-nitrobenzenesulfonamide

C9H8BrClN2O4S — CID 113465015

IUPACN-(2-bromoprop-2-enyl)-2-chloro-5-nitrobenzenesulfonamide
SMILESC=C(Br)CNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C9H8BrClN2O4S/c1-6(10)5-12-18(16,17)9-4-7(13(14)15)2-3-8(9)11/h2-4,12H,1,5H2
InChIKeyKLIQGAHWRPDARL-UHFFFAOYSA-N
MW355.60 g/mol
LogP2.44
Rot. Bonds5

About N-(2-bromoprop-2-enyl)-2-chloro-5-nitrobenzenesulfonamide

N-(2-bromoprop-2-enyl)-2-chloro-5-nitrobenzenesulfonamide (PubChem CID 113465015) has the molecular formula C9H8BrClN2O4S and a molecular weight of 355.60 g/mol. Its IUPAC name is N-(2-bromoprop-2-enyl)-2-chloro-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromoprop-2-enyl)-2-chloro-5-nitrobenzenesulfonamide
PubChem CID113465015
Molecular FormulaC9H8BrClN2O4S
Molecular Weight355.60 g/mol
Exact Mass353.91
IUPAC NameN-(2-bromoprop-2-enyl)-2-chloro-5-nitrobenzenesulfonamide
SMILESC=C(Br)CNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C9H8BrClN2O4S/c1-6(10)5-12-18(16,17)9-4-7(13(14)15)2-3-8(9)11/h2-4,12H,1,5H2
InChIKeyKLIQGAHWRPDARL-UHFFFAOYSA-N
XLogP2.44
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.60
LogP ≤ 52.44
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

N-(2-bromoprop-2-enyl)-2-chloro-5-fluorobenzenesulfonamide
CID 105400004
2-chloro-N-(5-hydroxypentyl)-5-nitrobenzenesulfonamide
CID 107317208
2-chloro-N-(2-methylsulfonylethyl)-5-nitrobenzenesulfonamide
CID 60918252
N-(2-bromoprop-2-enyl)-2-chloro-5-(trifluoromethyl)benzenesulfonamide
CID 113465018
(2S)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 107835207
2-chloro-N-(3-methylsulfonylpropyl)-5-nitrobenzenesulfonamide
CID 61045978
N-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-nitrobenzenesulfonamide
CID 61067754
2-chloro-N-(2-hydroxy-2-methylpentyl)-5-nitrobenzenesulfonamide
CID 106290345
2-chloro-N-(5-methylhexyl)-5-nitrobenzenesulfonamide
CID 115325250
2-chloro-5-nitro-N-(4-nitrophenyl)benzenesulfonamide
CID 7559501
2-chloro-N-(4-methoxybutyl)-5-nitrobenzenesulfonamide
CID 61073515
2-chloro-5-nitro-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 61074126

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoprop-2-enyl)-2-chloro-5-nitrobenzenesulfonamide?
The IUPAC name of N-(2-bromoprop-2-enyl)-2-chloro-5-nitrobenzenesulfonamide (CID 113465015) is N-(2-bromoprop-2-enyl)-2-chloro-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-bromoprop-2-enyl)-2-chloro-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-bromoprop-2-enyl)-2-chloro-5-nitrobenzenesulfonamide is C=C(Br)CNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of N-(2-bromoprop-2-enyl)-2-chloro-5-nitrobenzenesulfonamide?
The InChIKey is KLIQGAHWRPDARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClN2O4S/c1-6(10)5-12-18(16,17)9-4-7(13(14)15)2-3-8(9)11/h2-4,12H,1,5H2.
What are the key properties of N-(2-bromoprop-2-enyl)-2-chloro-5-nitrobenzenesulfonamide?
N-(2-bromoprop-2-enyl)-2-chloro-5-nitrobenzenesulfonamide has a molecular weight of 355.60 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoprop-2-enyl)-2-chloro-5-nitrobenzenesulfonamide is sourced from PubChem (CID 113465015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).