3-[[2-(2-fluorophenoxy)ethyl-methylsulfamoyl]-methylamino]propanenitrile

C13H18FN3O3S — CID 35431939

IUPAC3-[[2-(2-fluorophenoxy)ethyl-methylsulfamoyl]-methylamino]propanenitrile
SMILESCN(CCC#N)S(=O)(=O)N(C)CCOc1ccccc1F
InChIInChI=1S/C13H18FN3O3S/c1-16(9-5-8-15)21(18,19)17(2)10-11-20-13-7-4-3-6-12(13)14/h3-4,6-7H,5,9-11H2,1-2H3
InChIKeyDHFVANPTPNMJHA-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.23
Rot. Bonds8

About 3-[[2-(2-fluorophenoxy)ethyl-methylsulfamoyl]-methylamino]propanenitrile

3-[[2-(2-fluorophenoxy)ethyl-methylsulfamoyl]-methylamino]propanenitrile (PubChem CID 35431939) has the molecular formula C13H18FN3O3S and a molecular weight of 315.37 g/mol. Its IUPAC name is 3-[[2-(2-fluorophenoxy)ethyl-methylsulfamoyl]-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[[2-(2-fluorophenoxy)ethyl-methylsulfamoyl]-methylamino]propanenitrile
PubChem CID35431939
Molecular FormulaC13H18FN3O3S
Molecular Weight315.37 g/mol
Exact Mass315.11
IUPAC Name3-[[2-(2-fluorophenoxy)ethyl-methylsulfamoyl]-methylamino]propanenitrile
SMILESCN(CCC#N)S(=O)(=O)N(C)CCOc1ccccc1F
InChIInChI=1S/C13H18FN3O3S/c1-16(9-5-8-15)21(18,19)17(2)10-11-20-13-7-4-3-6-12(13)14/h3-4,6-7H,5,9-11H2,1-2H3
InChIKeyDHFVANPTPNMJHA-UHFFFAOYSA-N
XLogP1.23
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyanoethyl)-4-(2-fluorophenoxy)-N-methylbutanamide
CID 60554110
N-[4-[2-(2-fluorophenoxy)ethyl-methylsulfamoyl]phenyl]acetamide
CID 17465388
3-[methyl-[methyl-[(2-methylphenyl)methyl]sulfamoyl]amino]propanenitrile
CID 134060157
2-(4-chlorophenyl)sulfonyl-N-[2-(2-fluorophenoxy)ethyl]-N-methylacetamide
CID 18124124
N'-[2-(2-fluorophenoxy)ethyl]-N'-methylethane-1,2-diamine
CID 62686273
N-[2-(2-fluorophenoxy)ethyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylacetamide
CID 26960625
N-[2-(2-fluorophenoxy)ethyl]-N,2-dimethyl-6-nitrobenzenesulfonamide
CID 55903608
5-fluoro-2-[2-(2-fluorophenoxy)ethyl-methylamino]benzonitrile
CID 133294688
N-[2-(2-fluorophenoxy)ethyl]-N-methylbutan-1-amine
CID 78791127
2-cyano-N-[2-(4-fluorophenoxy)ethyl]-N-methylbenzenesulfonamide
CID 26544727
1-bromo-N-[2-(2-chlorophenoxy)ethyl]-N-methylmethanesulfonamide
CID 83084968
2-[2-(diethylamino)ethoxy]-6-fluorobenzonitrile
CID 79512645

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-fluorophenoxy)ethyl-methylsulfamoyl]-methylamino]propanenitrile?
The IUPAC name of 3-[[2-(2-fluorophenoxy)ethyl-methylsulfamoyl]-methylamino]propanenitrile (CID 35431939) is 3-[[2-(2-fluorophenoxy)ethyl-methylsulfamoyl]-methylamino]propanenitrile.
What is the SMILES notation for 3-[[2-(2-fluorophenoxy)ethyl-methylsulfamoyl]-methylamino]propanenitrile?
The canonical SMILES for 3-[[2-(2-fluorophenoxy)ethyl-methylsulfamoyl]-methylamino]propanenitrile is CN(CCC#N)S(=O)(=O)N(C)CCOc1ccccc1F.
What is the InChIKey of 3-[[2-(2-fluorophenoxy)ethyl-methylsulfamoyl]-methylamino]propanenitrile?
The InChIKey is DHFVANPTPNMJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O3S/c1-16(9-5-8-15)21(18,19)17(2)10-11-20-13-7-4-3-6-12(13)14/h3-4,6-7H,5,9-11H2,1-2H3.
What are the key properties of 3-[[2-(2-fluorophenoxy)ethyl-methylsulfamoyl]-methylamino]propanenitrile?
3-[[2-(2-fluorophenoxy)ethyl-methylsulfamoyl]-methylamino]propanenitrile has a molecular weight of 315.37 g/mol, XLogP of 1.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-fluorophenoxy)ethyl-methylsulfamoyl]-methylamino]propanenitrile is sourced from PubChem (CID 35431939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).