5-(aminomethyl)-3-bromo-2-cyanobenzenesulfonyl chloride

C8H6BrClN2O2S — CID 131416768

IUPAC5-(aminomethyl)-3-bromo-2-cyanobenzenesulfonyl chloride
SMILESN#Cc1c(Br)cc(CN)cc1S(=O)(=O)Cl
InChIInChI=1S/C8H6BrClN2O2S/c9-7-1-5(3-11)2-8(6(7)4-12)15(10,13)14/h1-2H,3,11H2
InChIKeyFENKRZOEODCDIE-UHFFFAOYSA-N
MW309.57 g/mol
LogP1.71
Rot. Bonds2

About 5-(aminomethyl)-3-bromo-2-cyanobenzenesulfonyl chloride

5-(aminomethyl)-3-bromo-2-cyanobenzenesulfonyl chloride (PubChem CID 131416768) has the molecular formula C8H6BrClN2O2S and a molecular weight of 309.57 g/mol. Its IUPAC name is 5-(aminomethyl)-3-bromo-2-cyanobenzenesulfonyl chloride.

Molecular Properties

Compound Name5-(aminomethyl)-3-bromo-2-cyanobenzenesulfonyl chloride
PubChem CID131416768
Molecular FormulaC8H6BrClN2O2S
Molecular Weight309.57 g/mol
Exact Mass307.90
IUPAC Name5-(aminomethyl)-3-bromo-2-cyanobenzenesulfonyl chloride
SMILESN#Cc1c(Br)cc(CN)cc1S(=O)(=O)Cl
InChIInChI=1S/C8H6BrClN2O2S/c9-7-1-5(3-11)2-8(6(7)4-12)15(10,13)14/h1-2H,3,11H2
InChIKeyFENKRZOEODCDIE-UHFFFAOYSA-N
XLogP1.71
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.57
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-2-bromo-6-chlorobenzonitrile
CID 171013325
3-bromo-2-cyano-5-formylbenzenesulfonyl chloride
CID 131515343
5-(aminomethyl)-3-cyano-2-nitrobenzenesulfonyl chloride
CID 131301318
4-bromo-3-cyano-2-iodobenzenesulfonyl chloride
CID 118850809
4-bromo-2-cyano-3-iodobenzenesulfonyl chloride
CID 118817297
2-bromo-4-(bromomethyl)-3-cyanobenzenesulfonyl chloride
CID 131530939
5-chloro-2-cyano-3-ethylbenzenesulfonyl chloride
CID 131607001
4-(aminomethyl)-2-cyano-6-(difluoromethyl)benzenesulfonyl chloride
CID 118817447
3-(aminomethyl)-4-bromo-5-cyanobenzenesulfonyl chloride
CID 131497393
4-(aminomethyl)-3-cyano-2-(trifluoromethyl)benzenesulfonyl chloride
CID 118806215
4-bromo-2-cyano-3-methoxybenzenesulfonyl chloride
CID 131404648
4-bromo-2-cyano-5-methylbenzenesulfonyl chloride
CID 118844502

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-3-bromo-2-cyanobenzenesulfonyl chloride?
The IUPAC name of 5-(aminomethyl)-3-bromo-2-cyanobenzenesulfonyl chloride (CID 131416768) is 5-(aminomethyl)-3-bromo-2-cyanobenzenesulfonyl chloride.
What is the SMILES notation for 5-(aminomethyl)-3-bromo-2-cyanobenzenesulfonyl chloride?
The canonical SMILES for 5-(aminomethyl)-3-bromo-2-cyanobenzenesulfonyl chloride is N#Cc1c(Br)cc(CN)cc1S(=O)(=O)Cl.
What is the InChIKey of 5-(aminomethyl)-3-bromo-2-cyanobenzenesulfonyl chloride?
The InChIKey is FENKRZOEODCDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClN2O2S/c9-7-1-5(3-11)2-8(6(7)4-12)15(10,13)14/h1-2H,3,11H2.
What are the key properties of 5-(aminomethyl)-3-bromo-2-cyanobenzenesulfonyl chloride?
5-(aminomethyl)-3-bromo-2-cyanobenzenesulfonyl chloride has a molecular weight of 309.57 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-3-bromo-2-cyanobenzenesulfonyl chloride is sourced from PubChem (CID 131416768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).