N-[2-[(2-cyano-2-phenylethyl)amino]ethyl]methanesulfonamide

C12H17N3O2S — CID 64537210

IUPACN-[2-[(2-cyano-2-phenylethyl)amino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNCC(C#N)c1ccccc1
InChIInChI=1S/C12H17N3O2S/c1-18(16,17)15-8-7-14-10-12(9-13)11-5-3-2-4-6-11/h2-6,12,14-15H,7-8,10H2,1H3
InChIKeyIRVCENBHZQKKHT-UHFFFAOYSA-N
MW267.35 g/mol
LogP0.43
Rot. Bonds7

About N-[2-[(2-cyano-2-phenylethyl)amino]ethyl]methanesulfonamide

N-[2-[(2-cyano-2-phenylethyl)amino]ethyl]methanesulfonamide (PubChem CID 64537210) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is N-[2-[(2-cyano-2-phenylethyl)amino]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(2-cyano-2-phenylethyl)amino]ethyl]methanesulfonamide
PubChem CID64537210
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC NameN-[2-[(2-cyano-2-phenylethyl)amino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNCC(C#N)c1ccccc1
InChIInChI=1S/C12H17N3O2S/c1-18(16,17)15-8-7-14-10-12(9-13)11-5-3-2-4-6-11/h2-6,12,14-15H,7-8,10H2,1H3
InChIKeyIRVCENBHZQKKHT-UHFFFAOYSA-N
XLogP0.43
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methylbutylamino)-2-phenylpropanenitrile
CID 64533176
3-[2-[di(propan-2-yl)amino]ethylamino]-2-phenylpropanenitrile
CID 64535404
3-[2-(4-fluorophenyl)ethylamino]-2-phenylpropanenitrile
CID 64535575
3-[(3-hydroxy-4-methoxybutyl)amino]-2-phenylpropanenitrile
CID 106246789
1-ethylsulfonylethane;2-phenylbutanenitrile
CID 174853089
3-[(5-ethylthiophen-2-yl)methylamino]-2-phenylpropanenitrile
CID 106011074
3-(tert-butylamino)-2-phenylpropanenitrile
CID 64536204
2-phenyl-3-(2-prop-2-enylsulfanylethylamino)propanenitrile
CID 106428236
3-[(2-methoxy-2-methylpropyl)amino]-2-phenylpropanenitrile
CID 113450152
N-(2-phenylpropyl)methanesulfonamide
CID 47121755
N-(2-anilinoethyl)methanesulfonamide;hydrate
CID 139980543
3-[[1-(dimethylamino)cyclobutyl]methylamino]-2-phenylpropanenitrile
CID 105416496

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-cyano-2-phenylethyl)amino]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[(2-cyano-2-phenylethyl)amino]ethyl]methanesulfonamide (CID 64537210) is N-[2-[(2-cyano-2-phenylethyl)amino]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(2-cyano-2-phenylethyl)amino]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[(2-cyano-2-phenylethyl)amino]ethyl]methanesulfonamide is CS(=O)(=O)NCCNCC(C#N)c1ccccc1.
What is the InChIKey of N-[2-[(2-cyano-2-phenylethyl)amino]ethyl]methanesulfonamide?
The InChIKey is IRVCENBHZQKKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-18(16,17)15-8-7-14-10-12(9-13)11-5-3-2-4-6-11/h2-6,12,14-15H,7-8,10H2,1H3.
What are the key properties of N-[2-[(2-cyano-2-phenylethyl)amino]ethyl]methanesulfonamide?
N-[2-[(2-cyano-2-phenylethyl)amino]ethyl]methanesulfonamide has a molecular weight of 267.35 g/mol, XLogP of 0.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-cyano-2-phenylethyl)amino]ethyl]methanesulfonamide is sourced from PubChem (CID 64537210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).