3-[3-[methyl-[(1R,2S)-2-methylsulfonylcyclopentyl]amino]propoxy]benzonitrile

C17H24N2O3S — CID 97061253

IUPAC3-[3-[methyl-[(1R,2S)-2-methylsulfonylcyclopentyl]amino]propoxy]benzonitrile
SMILESCN(CCCOc1cccc(C#N)c1)[C@@H]1CCC[C@@H]1S(C)(=O)=O
InChIInChI=1S/C17H24N2O3S/c1-19(16-8-4-9-17(16)23(2,20)21)10-5-11-22-15-7-3-6-14(12-15)13-18/h3,6-7,12,16-17H,4-5,8-11H2,1-2H3/t16-,17+/m1/s1
InChIKeyXQDHYEPOMMCCJQ-SJORKVTESA-N
MW336.46 g/mol
LogP2.22
Rot. Bonds7

About 3-[3-[methyl-[(1R,2S)-2-methylsulfonylcyclopentyl]amino]propoxy]benzonitrile

3-[3-[methyl-[(1R,2S)-2-methylsulfonylcyclopentyl]amino]propoxy]benzonitrile (PubChem CID 97061253) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is 3-[3-[methyl-[(1R,2S)-2-methylsulfonylcyclopentyl]amino]propoxy]benzonitrile.

Molecular Properties

Compound Name3-[3-[methyl-[(1R,2S)-2-methylsulfonylcyclopentyl]amino]propoxy]benzonitrile
PubChem CID97061253
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name3-[3-[methyl-[(1R,2S)-2-methylsulfonylcyclopentyl]amino]propoxy]benzonitrile
SMILESCN(CCCOc1cccc(C#N)c1)[C@@H]1CCC[C@@H]1S(C)(=O)=O
InChIInChI=1S/C17H24N2O3S/c1-19(16-8-4-9-17(16)23(2,20)21)10-5-11-22-15-7-3-6-14(12-15)13-18/h3,6-7,12,16-17H,4-5,8-11H2,1-2H3/t16-,17+/m1/s1
InChIKeyXQDHYEPOMMCCJQ-SJORKVTESA-N
XLogP2.22
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-[cyclopropyl(methyl)amino]ethoxy]benzonitrile
CID 43288952
3-[2-[methyl-(2-methyloxolan-3-yl)amino]ethoxy]benzonitrile
CID 82738529
3-[3-[cyclobutyl(2-hydroxyethyl)amino]propoxy]benzonitrile
CID 102676503
3-[2-[methyl-(3-methylcyclohexyl)amino]ethoxy]benzonitrile
CID 60969988
3-(3-ethylsulfonylpropoxy)benzonitrile
CID 64691604
3-[2-[methyl(propan-2-yl)amino]ethoxy]benzonitrile
CID 43288705
3-[3-[cyclopropylmethyl(ethyl)amino]propoxy]benzonitrile
CID 63955781
3-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]propoxy]benzonitrile
CID 63207415
N-[(3-methoxyphenyl)methyl]-N-methyl-2-methylsulfonylcyclopentan-1-amine
CID 75386810
3-[2-[cyclobutylmethyl(ethyl)amino]ethoxy]benzonitrile
CID 107398684
3-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzonitrile
CID 43288713
3-(3-cyclopentyloxypropoxy)benzonitrile
CID 43289282

Frequently Asked Questions

What is the IUPAC name of 3-[3-[methyl-[(1R,2S)-2-methylsulfonylcyclopentyl]amino]propoxy]benzonitrile?
The IUPAC name of 3-[3-[methyl-[(1R,2S)-2-methylsulfonylcyclopentyl]amino]propoxy]benzonitrile (CID 97061253) is 3-[3-[methyl-[(1R,2S)-2-methylsulfonylcyclopentyl]amino]propoxy]benzonitrile.
What is the SMILES notation for 3-[3-[methyl-[(1R,2S)-2-methylsulfonylcyclopentyl]amino]propoxy]benzonitrile?
The canonical SMILES for 3-[3-[methyl-[(1R,2S)-2-methylsulfonylcyclopentyl]amino]propoxy]benzonitrile is CN(CCCOc1cccc(C#N)c1)[C@@H]1CCC[C@@H]1S(C)(=O)=O.
What is the InChIKey of 3-[3-[methyl-[(1R,2S)-2-methylsulfonylcyclopentyl]amino]propoxy]benzonitrile?
The InChIKey is XQDHYEPOMMCCJQ-SJORKVTESA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-19(16-8-4-9-17(16)23(2,20)21)10-5-11-22-15-7-3-6-14(12-15)13-18/h3,6-7,12,16-17H,4-5,8-11H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of 3-[3-[methyl-[(1R,2S)-2-methylsulfonylcyclopentyl]amino]propoxy]benzonitrile?
3-[3-[methyl-[(1R,2S)-2-methylsulfonylcyclopentyl]amino]propoxy]benzonitrile has a molecular weight of 336.46 g/mol, XLogP of 2.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[methyl-[(1R,2S)-2-methylsulfonylcyclopentyl]amino]propoxy]benzonitrile is sourced from PubChem (CID 97061253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).