2-chloro-N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-4-fluorobenzenesulfonamide

C13H15ClFN3O2S — CID 131889231

IUPAC2-chloro-N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-4-fluorobenzenesulfonamide
SMILESCc1ncn(CCNS(=O)(=O)c2ccc(F)cc2Cl)c1C
InChIInChI=1S/C13H15ClFN3O2S/c1-9-10(2)18(8-16-9)6-5-17-21(19,20)13-4-3-11(15)7-12(13)14/h3-4,7-8,17H,5-6H2,1-2H3
InChIKeyRCDJDLVAFSAWCY-UHFFFAOYSA-N
MW331.80 g/mol
LogP2.27
Rot. Bonds5

About 2-chloro-N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-4-fluorobenzenesulfonamide

2-chloro-N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-4-fluorobenzenesulfonamide (PubChem CID 131889231) has the molecular formula C13H15ClFN3O2S and a molecular weight of 331.80 g/mol. Its IUPAC name is 2-chloro-N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-4-fluorobenzenesulfonamide
PubChem CID131889231
Molecular FormulaC13H15ClFN3O2S
Molecular Weight331.80 g/mol
Exact Mass331.06
IUPAC Name2-chloro-N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-4-fluorobenzenesulfonamide
SMILESCc1ncn(CCNS(=O)(=O)c2ccc(F)cc2Cl)c1C
InChIInChI=1S/C13H15ClFN3O2S/c1-9-10(2)18(8-16-9)6-5-17-21(19,20)13-4-3-11(15)7-12(13)14/h3-4,7-8,17H,5-6H2,1-2H3
InChIKeyRCDJDLVAFSAWCY-UHFFFAOYSA-N
XLogP2.27
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[2-[(2-chloro-4-fluorophenyl)sulfonylamino]ethyl]-4-fluorobenzenesulfonamide
CID 52565640
2-chloro-4-fluoro-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 47206367
2-chloro-N-ethyl-4-fluorobenzenesulfonamide
CID 18338331
2-chloro-4-fluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 47154916
2-chloro-4-fluoro-N-(2-phenylethyl)benzenesulfonamide
CID 3861915
2-chloro-N-[3-(ethylsulfonylamino)propyl]-4-fluorobenzenesulfonamide
CID 49459653
2-chloro-4-fluoro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 119966552
2,3-dichloro-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]benzenesulfonamide
CID 90516519
N-[2-(4,5-dimethylimidazol-1-yl)ethyl]ethenesulfonamide
CID 167908635
2-chloro-4-fluoro-N-[2-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 120824623
3-[2-(4,5-dimethylimidazol-1-yl)ethylsulfamoyl]-4-methoxybenzoic acid;formic acid
CID 154911750
2-chloro-4-fluoro-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120717723

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 2-chloro-N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-4-fluorobenzenesulfonamide (CID 131889231) is 2-chloro-N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-4-fluorobenzenesulfonamide is Cc1ncn(CCNS(=O)(=O)c2ccc(F)cc2Cl)c1C.
What is the InChIKey of 2-chloro-N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-4-fluorobenzenesulfonamide?
The InChIKey is RCDJDLVAFSAWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3O2S/c1-9-10(2)18(8-16-9)6-5-17-21(19,20)13-4-3-11(15)7-12(13)14/h3-4,7-8,17H,5-6H2,1-2H3.
What are the key properties of 2-chloro-N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-4-fluorobenzenesulfonamide?
2-chloro-N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-4-fluorobenzenesulfonamide has a molecular weight of 331.80 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 131889231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).