3-bromo-4-chloro-N-(2,2-difluoroethyl)-N-methylbenzenesulfonamide

C9H9BrClF2NO2S — CID 106545969

IUPAC3-bromo-4-chloro-N-(2,2-difluoroethyl)-N-methylbenzenesulfonamide
SMILESCN(CC(F)F)S(=O)(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C9H9BrClF2NO2S/c1-14(5-9(12)13)17(15,16)6-2-3-8(11)7(10)4-6/h2-4,9H,5H2,1H3
InChIKeySMSHGOMDXUFJAP-UHFFFAOYSA-N
MW348.60 g/mol
LogP2.99
Rot. Bonds4

About 3-bromo-4-chloro-N-(2,2-difluoroethyl)-N-methylbenzenesulfonamide

3-bromo-4-chloro-N-(2,2-difluoroethyl)-N-methylbenzenesulfonamide (PubChem CID 106545969) has the molecular formula C9H9BrClF2NO2S and a molecular weight of 348.60 g/mol. Its IUPAC name is 3-bromo-4-chloro-N-(2,2-difluoroethyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-chloro-N-(2,2-difluoroethyl)-N-methylbenzenesulfonamide
PubChem CID106545969
Molecular FormulaC9H9BrClF2NO2S
Molecular Weight348.60 g/mol
Exact Mass346.92
IUPAC Name3-bromo-4-chloro-N-(2,2-difluoroethyl)-N-methylbenzenesulfonamide
SMILESCN(CC(F)F)S(=O)(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C9H9BrClF2NO2S/c1-14(5-9(12)13)17(15,16)6-2-3-8(11)7(10)4-6/h2-4,9H,5H2,1H3
InChIKeySMSHGOMDXUFJAP-UHFFFAOYSA-N
XLogP2.99
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.60
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-3-chloro-2-fluoro-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 121303979
1-(4-Bromo-3-chlorophenyl)sulfonyl-3,3-difluoroazetidine
CID 141754332
3-bromo-N-ethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 54941960
4-bromo-2-chloro-N-ethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 54941961
4-bromo-2-chloro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 61217134
4-bromo-2-chloro-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 61384512
3-bromo-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 61384522
3-bromo-4-chloro-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide
CID 106214866
3-bromo-4-chloro-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 106432524
1-(3-Bromo-4-chlorophenyl)sulfonyl-3-(trifluoromethyl)piperidine
CID 106545197
3-bromo-4-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
CID 106545371
3-bromo-4-chloro-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 106545481

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-N-(2,2-difluoroethyl)-N-methylbenzenesulfonamide?
The IUPAC name of 3-bromo-4-chloro-N-(2,2-difluoroethyl)-N-methylbenzenesulfonamide (CID 106545969) is 3-bromo-4-chloro-N-(2,2-difluoroethyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-bromo-4-chloro-N-(2,2-difluoroethyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 3-bromo-4-chloro-N-(2,2-difluoroethyl)-N-methylbenzenesulfonamide is CN(CC(F)F)S(=O)(=O)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 3-bromo-4-chloro-N-(2,2-difluoroethyl)-N-methylbenzenesulfonamide?
The InChIKey is SMSHGOMDXUFJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClF2NO2S/c1-14(5-9(12)13)17(15,16)6-2-3-8(11)7(10)4-6/h2-4,9H,5H2,1H3.
What are the key properties of 3-bromo-4-chloro-N-(2,2-difluoroethyl)-N-methylbenzenesulfonamide?
3-bromo-4-chloro-N-(2,2-difluoroethyl)-N-methylbenzenesulfonamide has a molecular weight of 348.60 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-N-(2,2-difluoroethyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 106545969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).