(3R)-3-[[(4-fluoro-2-methylphenyl)methyl-methylsulfamoyl]-methylamino]butanenitrile

C14H20FN3O2S — CID 100744301

IUPAC(3R)-3-[[(4-fluoro-2-methylphenyl)methyl-methylsulfamoyl]-methylamino]butanenitrile
SMILESCc1cc(F)ccc1CN(C)S(=O)(=O)N(C)[C@H](C)CC#N
InChIInChI=1S/C14H20FN3O2S/c1-11-9-14(15)6-5-13(11)10-17(3)21(19,20)18(4)12(2)7-8-16/h5-6,9,12H,7,10H2,1-4H3/t12-/m1/s1
InChIKeyHTHVCHQUHQBOMP-GFCCVEGCSA-N
MW313.40 g/mol
LogP2.04
Rot. Bonds6

About (3R)-3-[[(4-fluoro-2-methylphenyl)methyl-methylsulfamoyl]-methylamino]butanenitrile

(3R)-3-[[(4-fluoro-2-methylphenyl)methyl-methylsulfamoyl]-methylamino]butanenitrile (PubChem CID 100744301) has the molecular formula C14H20FN3O2S and a molecular weight of 313.40 g/mol. Its IUPAC name is (3R)-3-[[(4-fluoro-2-methylphenyl)methyl-methylsulfamoyl]-methylamino]butanenitrile.

Molecular Properties

Compound Name(3R)-3-[[(4-fluoro-2-methylphenyl)methyl-methylsulfamoyl]-methylamino]butanenitrile
PubChem CID100744301
Molecular FormulaC14H20FN3O2S
Molecular Weight313.40 g/mol
Exact Mass313.13
IUPAC Name(3R)-3-[[(4-fluoro-2-methylphenyl)methyl-methylsulfamoyl]-methylamino]butanenitrile
SMILESCc1cc(F)ccc1CN(C)S(=O)(=O)N(C)[C@H](C)CC#N
InChIInChI=1S/C14H20FN3O2S/c1-11-9-14(15)6-5-13(11)10-17(3)21(19,20)18(4)12(2)7-8-16/h5-6,9,12H,7,10H2,1-4H3/t12-/m1/s1
InChIKeyHTHVCHQUHQBOMP-GFCCVEGCSA-N
XLogP2.04
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(4-fluoro-2-methylphenyl)methyl-methylsulfamoyl]-methylamino]butanenitrile?
The IUPAC name of (3R)-3-[[(4-fluoro-2-methylphenyl)methyl-methylsulfamoyl]-methylamino]butanenitrile (CID 100744301) is (3R)-3-[[(4-fluoro-2-methylphenyl)methyl-methylsulfamoyl]-methylamino]butanenitrile.
What is the SMILES notation for (3R)-3-[[(4-fluoro-2-methylphenyl)methyl-methylsulfamoyl]-methylamino]butanenitrile?
The canonical SMILES for (3R)-3-[[(4-fluoro-2-methylphenyl)methyl-methylsulfamoyl]-methylamino]butanenitrile is Cc1cc(F)ccc1CN(C)S(=O)(=O)N(C)[C@H](C)CC#N.
What is the InChIKey of (3R)-3-[[(4-fluoro-2-methylphenyl)methyl-methylsulfamoyl]-methylamino]butanenitrile?
The InChIKey is HTHVCHQUHQBOMP-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H20FN3O2S/c1-11-9-14(15)6-5-13(11)10-17(3)21(19,20)18(4)12(2)7-8-16/h5-6,9,12H,7,10H2,1-4H3/t12-/m1/s1.
What are the key properties of (3R)-3-[[(4-fluoro-2-methylphenyl)methyl-methylsulfamoyl]-methylamino]butanenitrile?
(3R)-3-[[(4-fluoro-2-methylphenyl)methyl-methylsulfamoyl]-methylamino]butanenitrile has a molecular weight of 313.40 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(4-fluoro-2-methylphenyl)methyl-methylsulfamoyl]-methylamino]butanenitrile is sourced from PubChem (CID 100744301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).