5-bromo-3-chloro-2-[2-(cyanomethylamino)-2-oxoethoxy]benzenesulfonyl chloride

C10H7BrCl2N2O4S — CID 82909791

IUPAC5-bromo-3-chloro-2-[2-(cyanomethylamino)-2-oxoethoxy]benzenesulfonyl chloride
SMILESN#CCNC(=O)COc1c(Cl)cc(Br)cc1S(=O)(=O)Cl
InChIInChI=1S/C10H7BrCl2N2O4S/c11-6-3-7(12)10(8(4-6)20(13,17)18)19-5-9(16)15-2-1-14/h3-4H,2,5H2,(H,15,16)
InChIKeyXHOWZFMQXSBSCD-UHFFFAOYSA-N
MW402.05 g/mol
LogP2.05
Rot. Bonds5

About 5-bromo-3-chloro-2-[2-(cyanomethylamino)-2-oxoethoxy]benzenesulfonyl chloride

5-bromo-3-chloro-2-[2-(cyanomethylamino)-2-oxoethoxy]benzenesulfonyl chloride (PubChem CID 82909791) has the molecular formula C10H7BrCl2N2O4S and a molecular weight of 402.05 g/mol. Its IUPAC name is 5-bromo-3-chloro-2-[2-(cyanomethylamino)-2-oxoethoxy]benzenesulfonyl chloride.

Molecular Properties

Compound Name5-bromo-3-chloro-2-[2-(cyanomethylamino)-2-oxoethoxy]benzenesulfonyl chloride
PubChem CID82909791
Molecular FormulaC10H7BrCl2N2O4S
Molecular Weight402.05 g/mol
Exact Mass399.87
IUPAC Name5-bromo-3-chloro-2-[2-(cyanomethylamino)-2-oxoethoxy]benzenesulfonyl chloride
SMILESN#CCNC(=O)COc1c(Cl)cc(Br)cc1S(=O)(=O)Cl
InChIInChI=1S/C10H7BrCl2N2O4S/c11-6-3-7(12)10(8(4-6)20(13,17)18)19-5-9(16)15-2-1-14/h3-4H,2,5H2,(H,15,16)
InChIKeyXHOWZFMQXSBSCD-UHFFFAOYSA-N
XLogP2.05
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.05
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-Bromo-3-chloro-2-[2-(2-oxoimidazolidin-1-yl)ethoxy]benzenesulfonyl chloride
CID 43121771
5-Bromo-3-chloro-2-[2-(2-oxoimidazolidin-1-yl)ethoxy]benzenesulfonamide
CID 43342363
2-(2-Amino-2-oxoethoxy)-5-bromo-3-chlorobenzenesulfonyl chloride
CID 82909544
5-Bromo-3-chloro-2-[1-(ethylamino)-1-oxopropan-2-yl]oxybenzenesulfonyl chloride
CID 82909551
5-Bromo-3-chloro-2-[2-(cyclopropylamino)-2-oxoethoxy]benzenesulfonyl chloride
CID 82909628
2-(1-Amino-1-oxopropan-2-yl)oxy-5-bromo-3-chlorobenzenesulfonyl chloride
CID 82909630
5-Bromo-3-chloro-2-[2-(ethylamino)-2-oxoethoxy]benzenesulfonyl chloride
CID 82909711
5-Bromo-3-chloro-2-[2-oxo-2-(propylamino)ethoxy]benzenesulfonyl chloride
CID 82909712
5-Bromo-3-chloro-2-[2-oxo-2-(propan-2-ylamino)ethoxy]benzenesulfonyl chloride
CID 82909873
5-Bromo-3-chloro-2-[2-oxo-2-(prop-2-enylamino)ethoxy]benzenesulfonyl chloride
CID 82909958
5-Bromo-3-chloro-2-[2-(dimethylamino)-2-oxoethoxy]benzenesulfonyl chloride
CID 82909959
5-Bromo-3-chloro-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzenesulfonyl chloride
CID 82909960

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-chloro-2-[2-(cyanomethylamino)-2-oxoethoxy]benzenesulfonyl chloride?
The IUPAC name of 5-bromo-3-chloro-2-[2-(cyanomethylamino)-2-oxoethoxy]benzenesulfonyl chloride (CID 82909791) is 5-bromo-3-chloro-2-[2-(cyanomethylamino)-2-oxoethoxy]benzenesulfonyl chloride.
What is the SMILES notation for 5-bromo-3-chloro-2-[2-(cyanomethylamino)-2-oxoethoxy]benzenesulfonyl chloride?
The canonical SMILES for 5-bromo-3-chloro-2-[2-(cyanomethylamino)-2-oxoethoxy]benzenesulfonyl chloride is N#CCNC(=O)COc1c(Cl)cc(Br)cc1S(=O)(=O)Cl.
What is the InChIKey of 5-bromo-3-chloro-2-[2-(cyanomethylamino)-2-oxoethoxy]benzenesulfonyl chloride?
The InChIKey is XHOWZFMQXSBSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrCl2N2O4S/c11-6-3-7(12)10(8(4-6)20(13,17)18)19-5-9(16)15-2-1-14/h3-4H,2,5H2,(H,15,16).
What are the key properties of 5-bromo-3-chloro-2-[2-(cyanomethylamino)-2-oxoethoxy]benzenesulfonyl chloride?
5-bromo-3-chloro-2-[2-(cyanomethylamino)-2-oxoethoxy]benzenesulfonyl chloride has a molecular weight of 402.05 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-chloro-2-[2-(cyanomethylamino)-2-oxoethoxy]benzenesulfonyl chloride is sourced from PubChem (CID 82909791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).