3-[3-(dimethylamino)propyl-methylsulfamoyl]benzenesulfonyl fluoride

C12H19FN2O4S2 — CID 114958336

IUPAC3-[3-(dimethylamino)propyl-methylsulfamoyl]benzenesulfonyl fluoride
SMILESCN(C)CCCN(C)S(=O)(=O)c1cccc(S(=O)(=O)F)c1
InChIInChI=1S/C12H19FN2O4S2/c1-14(2)8-5-9-15(3)21(18,19)12-7-4-6-11(10-12)20(13,16)17/h4,6-7,10H,5,8-9H2,1-3H3
InChIKeyWVGMISQEZLRUTI-UHFFFAOYSA-N
MW338.43 g/mol
LogP0.92
Rot. Bonds7

About 3-[3-(dimethylamino)propyl-methylsulfamoyl]benzenesulfonyl fluoride

3-[3-(dimethylamino)propyl-methylsulfamoyl]benzenesulfonyl fluoride (PubChem CID 114958336) has the molecular formula C12H19FN2O4S2 and a molecular weight of 338.43 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl-methylsulfamoyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name3-[3-(dimethylamino)propyl-methylsulfamoyl]benzenesulfonyl fluoride
PubChem CID114958336
Molecular FormulaC12H19FN2O4S2
Molecular Weight338.43 g/mol
Exact Mass338.08
IUPAC Name3-[3-(dimethylamino)propyl-methylsulfamoyl]benzenesulfonyl fluoride
SMILESCN(C)CCCN(C)S(=O)(=O)c1cccc(S(=O)(=O)F)c1
InChIInChI=1S/C12H19FN2O4S2/c1-14(2)8-5-9-15(3)21(18,19)12-7-4-6-11(10-12)20(13,16)17/h4,6-7,10H,5,8-9H2,1-3H3
InChIKeyWVGMISQEZLRUTI-UHFFFAOYSA-N
XLogP0.92
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[butyl(methyl)sulfamoyl]benzenesulfonyl fluoride
CID 114791217
3-[3-(dimethylamino)propyl-methylsulfamoyl]benzoic acid
CID 63694828
1-N,3-N-dimethyl-1-N,3-N-dioctadecylbenzene-1,3-disulfonamide
CID 168911420
3-(dimethylsulfamoyl)benzenesulfonyl fluoride
CID 114791207
3-(3-aminoprop-1-ynyl)-N-[3-(dimethylamino)propyl]-N-methylbenzenesulfonamide
CID 63701055
4-(aminomethyl)-N-[3-(dimethylamino)propyl]-N-methylbenzenesulfonamide
CID 55225592
3-tert-butyl-N-[2-(dimethylamino)ethyl]-N-methylbenzenesulfonamide
CID 59019327
N-[2-(dimethylamino)ethyl]-3-ethyl-N-methylbenzenesulfonamide
CID 71155043
5-[3-(dimethylamino)propyl-methylsulfamoyl]-2-fluorobenzoic acid
CID 63693254
3-bromo-N-(3-bromopropyl)-N-methylbenzenesulfonamide
CID 106441720
3-fluoro-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide
CID 103924550
N-[3-(dimethylamino)propyl]-2-fluoro-N-methylbenzenesulfonamide
CID 63695562

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propyl-methylsulfamoyl]benzenesulfonyl fluoride?
The IUPAC name of 3-[3-(dimethylamino)propyl-methylsulfamoyl]benzenesulfonyl fluoride (CID 114958336) is 3-[3-(dimethylamino)propyl-methylsulfamoyl]benzenesulfonyl fluoride.
What is the SMILES notation for 3-[3-(dimethylamino)propyl-methylsulfamoyl]benzenesulfonyl fluoride?
The canonical SMILES for 3-[3-(dimethylamino)propyl-methylsulfamoyl]benzenesulfonyl fluoride is CN(C)CCCN(C)S(=O)(=O)c1cccc(S(=O)(=O)F)c1.
What is the InChIKey of 3-[3-(dimethylamino)propyl-methylsulfamoyl]benzenesulfonyl fluoride?
The InChIKey is WVGMISQEZLRUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O4S2/c1-14(2)8-5-9-15(3)21(18,19)12-7-4-6-11(10-12)20(13,16)17/h4,6-7,10H,5,8-9H2,1-3H3.
What are the key properties of 3-[3-(dimethylamino)propyl-methylsulfamoyl]benzenesulfonyl fluoride?
3-[3-(dimethylamino)propyl-methylsulfamoyl]benzenesulfonyl fluoride has a molecular weight of 338.43 g/mol, XLogP of 0.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propyl-methylsulfamoyl]benzenesulfonyl fluoride is sourced from PubChem (CID 114958336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).