(3R)-3-[[2-cyanoethyl(2-methoxyethyl)sulfamoyl]-methylamino]butanenitrile

C11H20N4O3S — CID 100729918

IUPAC(3R)-3-[[2-cyanoethyl(2-methoxyethyl)sulfamoyl]-methylamino]butanenitrile
SMILESCOCCN(CCC#N)S(=O)(=O)N(C)[C@H](C)CC#N
InChIInChI=1S/C11H20N4O3S/c1-11(5-7-13)14(2)19(16,17)15(8-4-6-12)9-10-18-3/h11H,4-5,8-10H2,1-3H3/t11-/m1/s1
InChIKeyWJPAVPIIRURXPJ-LLVKDONJSA-N
MW288.37 g/mol
LogP0.33
Rot. Bonds9

About (3R)-3-[[2-cyanoethyl(2-methoxyethyl)sulfamoyl]-methylamino]butanenitrile

(3R)-3-[[2-cyanoethyl(2-methoxyethyl)sulfamoyl]-methylamino]butanenitrile (PubChem CID 100729918) has the molecular formula C11H20N4O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is (3R)-3-[[2-cyanoethyl(2-methoxyethyl)sulfamoyl]-methylamino]butanenitrile.

Molecular Properties

Compound Name(3R)-3-[[2-cyanoethyl(2-methoxyethyl)sulfamoyl]-methylamino]butanenitrile
PubChem CID100729918
Molecular FormulaC11H20N4O3S
Molecular Weight288.37 g/mol
Exact Mass288.13
IUPAC Name(3R)-3-[[2-cyanoethyl(2-methoxyethyl)sulfamoyl]-methylamino]butanenitrile
SMILESCOCCN(CCC#N)S(=O)(=O)N(C)[C@H](C)CC#N
InChIInChI=1S/C11H20N4O3S/c1-11(5-7-13)14(2)19(16,17)15(8-4-6-12)9-10-18-3/h11H,4-5,8-10H2,1-3H3/t11-/m1/s1
InChIKeyWJPAVPIIRURXPJ-LLVKDONJSA-N
XLogP0.33
TPSA97.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-cyanoethyl)-N-(2-methoxyethyl)ethanesulfonamide
CID 63286781
3-[2-methoxyethyl-[3-methoxypropyl(methyl)sulfamoyl]amino]propanenitrile
CID 100729589
N-(2-cyanoethyl)-N-(2-methoxyethyl)-3-methylbutane-1-sulfonamide
CID 55261573
methyl 2-[2-cyanoethyl(2-methoxyethyl)sulfamoyl]propanoate
CID 63286662
N-(2-cyanoethyl)-2-hydroxy-N-(2-methoxyethyl)ethanesulfonamide
CID 79578341
N-(2-cyanoethyl)-N-(2-methoxyethyl)pyrrolidine-1-sulfonamide
CID 55173259
N-(2-cyanoethyl)-4,4,4-trifluoro-N-(2-methoxyethyl)butane-1-sulfonamide
CID 82903400
3-[1-methoxypropan-2-yl(methyl)amino]butanenitrile
CID 61451257
3-[2-methoxyethyl(3-oxopentan-2-yl)amino]propanenitrile
CID 64868653
3-[ethyl(2-methoxyethyl)amino]propanenitrile
CID 61448271
2-[[1-cyanopropan-2-yl(methyl)carbamoyl]-(2-methoxyethyl)amino]acetic acid
CID 79270142
3-[2-(3-methoxypropoxy)ethyl-methylamino]butanenitrile
CID 103908563

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-cyanoethyl(2-methoxyethyl)sulfamoyl]-methylamino]butanenitrile?
The IUPAC name of (3R)-3-[[2-cyanoethyl(2-methoxyethyl)sulfamoyl]-methylamino]butanenitrile (CID 100729918) is (3R)-3-[[2-cyanoethyl(2-methoxyethyl)sulfamoyl]-methylamino]butanenitrile.
What is the SMILES notation for (3R)-3-[[2-cyanoethyl(2-methoxyethyl)sulfamoyl]-methylamino]butanenitrile?
The canonical SMILES for (3R)-3-[[2-cyanoethyl(2-methoxyethyl)sulfamoyl]-methylamino]butanenitrile is COCCN(CCC#N)S(=O)(=O)N(C)[C@H](C)CC#N.
What is the InChIKey of (3R)-3-[[2-cyanoethyl(2-methoxyethyl)sulfamoyl]-methylamino]butanenitrile?
The InChIKey is WJPAVPIIRURXPJ-LLVKDONJSA-N. The full InChI is InChI=1S/C11H20N4O3S/c1-11(5-7-13)14(2)19(16,17)15(8-4-6-12)9-10-18-3/h11H,4-5,8-10H2,1-3H3/t11-/m1/s1.
What are the key properties of (3R)-3-[[2-cyanoethyl(2-methoxyethyl)sulfamoyl]-methylamino]butanenitrile?
(3R)-3-[[2-cyanoethyl(2-methoxyethyl)sulfamoyl]-methylamino]butanenitrile has a molecular weight of 288.37 g/mol, XLogP of 0.33, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-cyanoethyl(2-methoxyethyl)sulfamoyl]-methylamino]butanenitrile is sourced from PubChem (CID 100729918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).