2-[4-(3-ethylsulfonylpropylamino)phenyl]acetonitrile

C13H18N2O2S — CID 65093265

IUPAC2-[4-(3-ethylsulfonylpropylamino)phenyl]acetonitrile
SMILESCCS(=O)(=O)CCCNc1ccc(CC#N)cc1
InChIInChI=1S/C13H18N2O2S/c1-2-18(16,17)11-3-10-15-13-6-4-12(5-7-13)8-9-14/h4-7,15H,2-3,8,10-11H2,1H3
InChIKeyCNLOZHSCMCQOLQ-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.99
Rot. Bonds7

About 2-[4-(3-ethylsulfonylpropylamino)phenyl]acetonitrile

2-[4-(3-ethylsulfonylpropylamino)phenyl]acetonitrile (PubChem CID 65093265) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 2-[4-(3-ethylsulfonylpropylamino)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(3-ethylsulfonylpropylamino)phenyl]acetonitrile
PubChem CID65093265
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name2-[4-(3-ethylsulfonylpropylamino)phenyl]acetonitrile
SMILESCCS(=O)(=O)CCCNc1ccc(CC#N)cc1
InChIInChI=1S/C13H18N2O2S/c1-2-18(16,17)11-3-10-15-13-6-4-12(5-7-13)8-9-14/h4-7,15H,2-3,8,10-11H2,1H3
InChIKeyCNLOZHSCMCQOLQ-UHFFFAOYSA-N
XLogP1.99
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(nonylamino)phenyl]acetonitrile
CID 63491741
2-[4-(ethylamino)phenyl]acetonitrile
CID 43229025
5-[4-(cyanomethyl)anilino]pentanoic acid
CID 103248140
2-[4-(cyanomethylamino)phenyl]acetonitrile
CID 60720877
5-(3-ethylsulfonylpropylamino)-2-fluorobenzonitrile
CID 65093319
N-[4-(cyanomethyl)phenyl]ethanesulfonamide
CID 3668419
methyl 6-[4-(cyanomethyl)anilino]hexanoate
CID 82538913
3-[4-(cyanomethyl)anilino]propanoic acid
CID 62301351
3,4-dichloro-N-(3-ethylsulfonylpropyl)aniline
CID 65093988
4-N-(3-butylsulfonylpropyl)benzene-1,4-diamine
CID 58586711
2-[4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]phenyl]acetonitrile
CID 112589020
2-[4-(ethylsulfamoylamino)phenyl]acetonitrile
CID 114807814

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-ethylsulfonylpropylamino)phenyl]acetonitrile?
The IUPAC name of 2-[4-(3-ethylsulfonylpropylamino)phenyl]acetonitrile (CID 65093265) is 2-[4-(3-ethylsulfonylpropylamino)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(3-ethylsulfonylpropylamino)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(3-ethylsulfonylpropylamino)phenyl]acetonitrile is CCS(=O)(=O)CCCNc1ccc(CC#N)cc1.
What is the InChIKey of 2-[4-(3-ethylsulfonylpropylamino)phenyl]acetonitrile?
The InChIKey is CNLOZHSCMCQOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-2-18(16,17)11-3-10-15-13-6-4-12(5-7-13)8-9-14/h4-7,15H,2-3,8,10-11H2,1H3.
What are the key properties of 2-[4-(3-ethylsulfonylpropylamino)phenyl]acetonitrile?
2-[4-(3-ethylsulfonylpropylamino)phenyl]acetonitrile has a molecular weight of 266.37 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-ethylsulfonylpropylamino)phenyl]acetonitrile is sourced from PubChem (CID 65093265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).