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

C8H6BrIN2O2S — CID 130498678

IUPACN-(2-bromo-4-iodophenyl)-1-cyanomethanesulfonamide
SMILESN#CCS(=O)(=O)Nc1ccc(I)cc1Br
InChIInChI=1S/C8H6BrIN2O2S/c9-7-5-6(10)1-2-8(7)12-15(13,14)4-3-11/h1-2,5,12H,4H2
InChIKeyZTVGHNLTTQXHHD-UHFFFAOYSA-N
MW401.02 g/mol
LogP2.32
Rot. Bonds3

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

N-(2-bromo-4-iodophenyl)-1-cyanomethanesulfonamide (PubChem CID 130498678) has the molecular formula C8H6BrIN2O2S and a molecular weight of 401.02 g/mol. Its IUPAC name is N-(2-bromo-4-iodophenyl)-1-cyanomethanesulfonamide.

Molecular Properties

Compound NameN-(2-bromo-4-iodophenyl)-1-cyanomethanesulfonamide
PubChem CID130498678
Molecular FormulaC8H6BrIN2O2S
Molecular Weight401.02 g/mol
Exact Mass399.84
IUPAC NameN-(2-bromo-4-iodophenyl)-1-cyanomethanesulfonamide
SMILESN#CCS(=O)(=O)Nc1ccc(I)cc1Br
InChIInChI=1S/C8H6BrIN2O2S/c9-7-5-6(10)1-2-8(7)12-15(13,14)4-3-11/h1-2,5,12H,4H2
InChIKeyZTVGHNLTTQXHHD-UHFFFAOYSA-N
XLogP2.32
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.02
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-iodophenyl)-1-cyanomethanesulfonamide?
The IUPAC name of N-(2-bromo-4-iodophenyl)-1-cyanomethanesulfonamide (CID 130498678) is N-(2-bromo-4-iodophenyl)-1-cyanomethanesulfonamide.
What is the SMILES notation for N-(2-bromo-4-iodophenyl)-1-cyanomethanesulfonamide?
The canonical SMILES for N-(2-bromo-4-iodophenyl)-1-cyanomethanesulfonamide is N#CCS(=O)(=O)Nc1ccc(I)cc1Br.
What is the InChIKey of N-(2-bromo-4-iodophenyl)-1-cyanomethanesulfonamide?
The InChIKey is ZTVGHNLTTQXHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrIN2O2S/c9-7-5-6(10)1-2-8(7)12-15(13,14)4-3-11/h1-2,5,12H,4H2.
What are the key properties of N-(2-bromo-4-iodophenyl)-1-cyanomethanesulfonamide?
N-(2-bromo-4-iodophenyl)-1-cyanomethanesulfonamide has a molecular weight of 401.02 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-iodophenyl)-1-cyanomethanesulfonamide is sourced from PubChem (CID 130498678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).