5-bromo-4-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]-2-fluorobenzenesulfonyl chloride

C12H12BrClFNO4S — CID 82912589

IUPAC5-bromo-4-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]-2-fluorobenzenesulfonyl chloride
SMILESCN(C(=O)COc1cc(F)c(S(=O)(=O)Cl)cc1Br)C1CC1
InChIInChI=1S/C12H12BrClFNO4S/c1-16(7-2-3-7)12(17)6-20-10-5-9(15)11(4-8(10)13)21(14,18)19/h4-5,7H,2-3,6H2,1H3
InChIKeyPPDSNMYHUAFSLK-UHFFFAOYSA-N
MW400.65 g/mol
LogP2.52
Rot. Bonds5

About 5-bromo-4-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]-2-fluorobenzenesulfonyl chloride

5-bromo-4-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]-2-fluorobenzenesulfonyl chloride (PubChem CID 82912589) has the molecular formula C12H12BrClFNO4S and a molecular weight of 400.65 g/mol. Its IUPAC name is 5-bromo-4-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]-2-fluorobenzenesulfonyl chloride.

Molecular Properties

Compound Name5-bromo-4-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]-2-fluorobenzenesulfonyl chloride
PubChem CID82912589
Molecular FormulaC12H12BrClFNO4S
Molecular Weight400.65 g/mol
Exact Mass398.93
IUPAC Name5-bromo-4-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]-2-fluorobenzenesulfonyl chloride
SMILESCN(C(=O)COc1cc(F)c(S(=O)(=O)Cl)cc1Br)C1CC1
InChIInChI=1S/C12H12BrClFNO4S/c1-16(7-2-3-7)12(17)6-20-10-5-9(15)11(4-8(10)13)21(14,18)19/h4-5,7H,2-3,6H2,1H3
InChIKeyPPDSNMYHUAFSLK-UHFFFAOYSA-N
XLogP2.52
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.65
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]-2-fluorobenzenesulfonyl chloride?
The IUPAC name of 5-bromo-4-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]-2-fluorobenzenesulfonyl chloride (CID 82912589) is 5-bromo-4-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]-2-fluorobenzenesulfonyl chloride.
What is the SMILES notation for 5-bromo-4-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]-2-fluorobenzenesulfonyl chloride?
The canonical SMILES for 5-bromo-4-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]-2-fluorobenzenesulfonyl chloride is CN(C(=O)COc1cc(F)c(S(=O)(=O)Cl)cc1Br)C1CC1.
What is the InChIKey of 5-bromo-4-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]-2-fluorobenzenesulfonyl chloride?
The InChIKey is PPDSNMYHUAFSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClFNO4S/c1-16(7-2-3-7)12(17)6-20-10-5-9(15)11(4-8(10)13)21(14,18)19/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 5-bromo-4-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]-2-fluorobenzenesulfonyl chloride?
5-bromo-4-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]-2-fluorobenzenesulfonyl chloride has a molecular weight of 400.65 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]-2-fluorobenzenesulfonyl chloride is sourced from PubChem (CID 82912589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).