3-(2-pyrrolidin-1-ylethylsulfamoyl)benzenesulfonyl fluoride

C12H17FN2O4S2 — CID 114958196

IUPAC3-(2-pyrrolidin-1-ylethylsulfamoyl)benzenesulfonyl fluoride
SMILESO=S(=O)(F)c1cccc(S(=O)(=O)NCCN2CCCC2)c1
InChIInChI=1S/C12H17FN2O4S2/c13-20(16,17)11-4-3-5-12(10-11)21(18,19)14-6-9-15-7-1-2-8-15/h3-5,10,14H,1-2,6-9H2
InChIKeyNIXNBOMSFVGOFC-UHFFFAOYSA-N
MW336.41 g/mol
LogP0.72
Rot. Bonds6

About 3-(2-pyrrolidin-1-ylethylsulfamoyl)benzenesulfonyl fluoride

3-(2-pyrrolidin-1-ylethylsulfamoyl)benzenesulfonyl fluoride (PubChem CID 114958196) has the molecular formula C12H17FN2O4S2 and a molecular weight of 336.41 g/mol. Its IUPAC name is 3-(2-pyrrolidin-1-ylethylsulfamoyl)benzenesulfonyl fluoride.

Molecular Properties

Compound Name3-(2-pyrrolidin-1-ylethylsulfamoyl)benzenesulfonyl fluoride
PubChem CID114958196
Molecular FormulaC12H17FN2O4S2
Molecular Weight336.41 g/mol
Exact Mass336.06
IUPAC Name3-(2-pyrrolidin-1-ylethylsulfamoyl)benzenesulfonyl fluoride
SMILESO=S(=O)(F)c1cccc(S(=O)(=O)NCCN2CCCC2)c1
InChIInChI=1S/C12H17FN2O4S2/c13-20(16,17)11-4-3-5-12(10-11)21(18,19)14-6-9-15-7-1-2-8-15/h3-5,10,14H,1-2,6-9H2
InChIKeyNIXNBOMSFVGOFC-UHFFFAOYSA-N
XLogP0.72
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 47206339
3-bromo-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 47206357
3-fluoro-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 84551613
3-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 44523819
3-fluoro-N-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]benzenesulfonamide
CID 100653397
3-bromo-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 43599810
3-(4,4,4-trifluorobutylsulfamoyl)benzenesulfonyl fluoride
CID 114958442
2-fluoro-5-(2-pyrrolidin-1-ylethylsulfamoyl)benzenecarbothioamide
CID 63289015
3-phenyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 120999788
3-(aminomethyl)-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide
CID 106327412
N-[2-(azepan-1-yl)ethyl]-4-(bromomethyl)benzenesulfonamide
CID 65481222
N-[5-(azepan-1-yl)pentyl]benzenesulfonamide
CID 110444590

Frequently Asked Questions

What is the IUPAC name of 3-(2-pyrrolidin-1-ylethylsulfamoyl)benzenesulfonyl fluoride?
The IUPAC name of 3-(2-pyrrolidin-1-ylethylsulfamoyl)benzenesulfonyl fluoride (CID 114958196) is 3-(2-pyrrolidin-1-ylethylsulfamoyl)benzenesulfonyl fluoride.
What is the SMILES notation for 3-(2-pyrrolidin-1-ylethylsulfamoyl)benzenesulfonyl fluoride?
The canonical SMILES for 3-(2-pyrrolidin-1-ylethylsulfamoyl)benzenesulfonyl fluoride is O=S(=O)(F)c1cccc(S(=O)(=O)NCCN2CCCC2)c1.
What is the InChIKey of 3-(2-pyrrolidin-1-ylethylsulfamoyl)benzenesulfonyl fluoride?
The InChIKey is NIXNBOMSFVGOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O4S2/c13-20(16,17)11-4-3-5-12(10-11)21(18,19)14-6-9-15-7-1-2-8-15/h3-5,10,14H,1-2,6-9H2.
What are the key properties of 3-(2-pyrrolidin-1-ylethylsulfamoyl)benzenesulfonyl fluoride?
3-(2-pyrrolidin-1-ylethylsulfamoyl)benzenesulfonyl fluoride has a molecular weight of 336.41 g/mol, XLogP of 0.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyrrolidin-1-ylethylsulfamoyl)benzenesulfonyl fluoride is sourced from PubChem (CID 114958196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).