N-(2-bromo-4-nitrophenyl)-1-cyanomethanesulfonamide

C8H6BrN3O4S — CID 107810838

IUPACN-(2-bromo-4-nitrophenyl)-1-cyanomethanesulfonamide
SMILESN#CCS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C8H6BrN3O4S/c9-7-5-6(12(13)14)1-2-8(7)11-17(15,16)4-3-10/h1-2,5,11H,4H2
InChIKeyMBWCEEPFHCODKN-UHFFFAOYSA-N
MW320.12 g/mol
LogP1.62
Rot. Bonds4

About N-(2-bromo-4-nitrophenyl)-1-cyanomethanesulfonamide

N-(2-bromo-4-nitrophenyl)-1-cyanomethanesulfonamide (PubChem CID 107810838) has the molecular formula C8H6BrN3O4S and a molecular weight of 320.12 g/mol. Its IUPAC name is N-(2-bromo-4-nitrophenyl)-1-cyanomethanesulfonamide.

Molecular Properties

Compound NameN-(2-bromo-4-nitrophenyl)-1-cyanomethanesulfonamide
PubChem CID107810838
Molecular FormulaC8H6BrN3O4S
Molecular Weight320.12 g/mol
Exact Mass318.93
IUPAC NameN-(2-bromo-4-nitrophenyl)-1-cyanomethanesulfonamide
SMILESN#CCS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C8H6BrN3O4S/c9-7-5-6(12(13)14)1-2-8(7)11-17(15,16)4-3-10/h1-2,5,11H,4H2
InChIKeyMBWCEEPFHCODKN-UHFFFAOYSA-N
XLogP1.62
TPSA113.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.12
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-bromo-4-nitrophenyl)ethanesulfonamide
CID 60642817
N-(2-bromo-4-nitrophenyl)-2-(methylamino)ethanesulfonamide
CID 114003680
N-(2-bromo-4-iodophenyl)-1-cyanomethanesulfonamide
CID 130498678
2-bromo-4-nitro-1-(sulfamoylamino)benzene
CID 112573617
2-bromo-1-(diazonioamino)-4-nitrobenzene
CID 151722653
3-amino-N-(2-bromo-4-nitrophenyl)benzenesulfonamide
CID 107810852
2-bromo-N-(2-ethylsulfonylethyl)-4-nitroaniline
CID 114111392
N-(2,4-dibromophenyl)-3-nitrobenzenesulfonamide
CID 22773590
N-(2-bromophenyl)-1-(4-nitrophenyl)methanesulfonamide
CID 29279096
N-(4-bromo-2-ethylphenyl)-1-cyanomethanesulfonamide
CID 81291679
2-bromo-N-[(2-bromophenyl)methyl]-4-nitroaniline
CID 43742303
2-bromo-N-(2-ethylbutyl)-4-nitroaniline
CID 43742267

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-nitrophenyl)-1-cyanomethanesulfonamide?
The IUPAC name of N-(2-bromo-4-nitrophenyl)-1-cyanomethanesulfonamide (CID 107810838) is N-(2-bromo-4-nitrophenyl)-1-cyanomethanesulfonamide.
What is the SMILES notation for N-(2-bromo-4-nitrophenyl)-1-cyanomethanesulfonamide?
The canonical SMILES for N-(2-bromo-4-nitrophenyl)-1-cyanomethanesulfonamide is N#CCS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of N-(2-bromo-4-nitrophenyl)-1-cyanomethanesulfonamide?
The InChIKey is MBWCEEPFHCODKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN3O4S/c9-7-5-6(12(13)14)1-2-8(7)11-17(15,16)4-3-10/h1-2,5,11H,4H2.
What are the key properties of N-(2-bromo-4-nitrophenyl)-1-cyanomethanesulfonamide?
N-(2-bromo-4-nitrophenyl)-1-cyanomethanesulfonamide has a molecular weight of 320.12 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-nitrophenyl)-1-cyanomethanesulfonamide is sourced from PubChem (CID 107810838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).