2-methyl-2-[2-[[methyl-[(1R,2R)-2-methylsulfonylcyclopentyl]amino]methyl]phenyl]propanenitrile

C18H26N2O2S — CID 129427128

IUPAC2-methyl-2-[2-[[methyl-[(1R,2R)-2-methylsulfonylcyclopentyl]amino]methyl]phenyl]propanenitrile
SMILESCN(Cc1ccccc1C(C)(C)C#N)[C@@H]1CCC[C@H]1S(C)(=O)=O
InChIInChI=1S/C18H26N2O2S/c1-18(2,13-19)15-9-6-5-8-14(15)12-20(3)16-10-7-11-17(16)23(4,21)22/h5-6,8-9,16-17H,7,10-12H2,1-4H3/t16-,17-/m1/s1
InChIKeyIDCKWBPWHFULMZ-IAGOWNOFSA-N
MW334.49 g/mol
LogP2.89
Rot. Bonds5

About 2-methyl-2-[2-[[methyl-[(1R,2R)-2-methylsulfonylcyclopentyl]amino]methyl]phenyl]propanenitrile

2-methyl-2-[2-[[methyl-[(1R,2R)-2-methylsulfonylcyclopentyl]amino]methyl]phenyl]propanenitrile (PubChem CID 129427128) has the molecular formula C18H26N2O2S and a molecular weight of 334.49 g/mol. Its IUPAC name is 2-methyl-2-[2-[[methyl-[(1R,2R)-2-methylsulfonylcyclopentyl]amino]methyl]phenyl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[2-[[methyl-[(1R,2R)-2-methylsulfonylcyclopentyl]amino]methyl]phenyl]propanenitrile
PubChem CID129427128
Molecular FormulaC18H26N2O2S
Molecular Weight334.49 g/mol
Exact Mass334.17
IUPAC Name2-methyl-2-[2-[[methyl-[(1R,2R)-2-methylsulfonylcyclopentyl]amino]methyl]phenyl]propanenitrile
SMILESCN(Cc1ccccc1C(C)(C)C#N)[C@@H]1CCC[C@H]1S(C)(=O)=O
InChIInChI=1S/C18H26N2O2S/c1-18(2,13-19)15-9-6-5-8-14(15)12-20(3)16-10-7-11-17(16)23(4,21)22/h5-6,8-9,16-17H,7,10-12H2,1-4H3/t16-,17-/m1/s1
InChIKeyIDCKWBPWHFULMZ-IAGOWNOFSA-N
XLogP2.89
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-[[methyl-[(1R,2R)-2-methylsulfonylcyclopentyl]amino]methyl]phenyl]propanenitrile?
The IUPAC name of 2-methyl-2-[2-[[methyl-[(1R,2R)-2-methylsulfonylcyclopentyl]amino]methyl]phenyl]propanenitrile (CID 129427128) is 2-methyl-2-[2-[[methyl-[(1R,2R)-2-methylsulfonylcyclopentyl]amino]methyl]phenyl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[2-[[methyl-[(1R,2R)-2-methylsulfonylcyclopentyl]amino]methyl]phenyl]propanenitrile?
The canonical SMILES for 2-methyl-2-[2-[[methyl-[(1R,2R)-2-methylsulfonylcyclopentyl]amino]methyl]phenyl]propanenitrile is CN(Cc1ccccc1C(C)(C)C#N)[C@@H]1CCC[C@H]1S(C)(=O)=O.
What is the InChIKey of 2-methyl-2-[2-[[methyl-[(1R,2R)-2-methylsulfonylcyclopentyl]amino]methyl]phenyl]propanenitrile?
The InChIKey is IDCKWBPWHFULMZ-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H26N2O2S/c1-18(2,13-19)15-9-6-5-8-14(15)12-20(3)16-10-7-11-17(16)23(4,21)22/h5-6,8-9,16-17H,7,10-12H2,1-4H3/t16-,17-/m1/s1.
What are the key properties of 2-methyl-2-[2-[[methyl-[(1R,2R)-2-methylsulfonylcyclopentyl]amino]methyl]phenyl]propanenitrile?
2-methyl-2-[2-[[methyl-[(1R,2R)-2-methylsulfonylcyclopentyl]amino]methyl]phenyl]propanenitrile has a molecular weight of 334.49 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-[[methyl-[(1R,2R)-2-methylsulfonylcyclopentyl]amino]methyl]phenyl]propanenitrile is sourced from PubChem (CID 129427128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).