N-[2,2-dichloro-2-cyano-1-(3-methylphenyl)ethyl]methanesulfonamide

C11H12Cl2N2O2S — CID 132597146

IUPACN-[2,2-dichloro-2-cyano-1-(3-methylphenyl)ethyl]methanesulfonamide
SMILESCc1cccc(C(NS(C)(=O)=O)C(Cl)(Cl)C#N)c1
InChIInChI=1S/C11H12Cl2N2O2S/c1-8-4-3-5-9(6-8)10(11(12,13)7-14)15-18(2,16)17/h3-6,10,15H,1-2H3
InChIKeyVLIPWJGMGSKGFX-UHFFFAOYSA-N
MW307.20 g/mol
LogP2.28
Rot. Bonds4

About N-[2,2-dichloro-2-cyano-1-(3-methylphenyl)ethyl]methanesulfonamide

N-[2,2-dichloro-2-cyano-1-(3-methylphenyl)ethyl]methanesulfonamide (PubChem CID 132597146) has the molecular formula C11H12Cl2N2O2S and a molecular weight of 307.20 g/mol. Its IUPAC name is N-[2,2-dichloro-2-cyano-1-(3-methylphenyl)ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2,2-dichloro-2-cyano-1-(3-methylphenyl)ethyl]methanesulfonamide
PubChem CID132597146
Molecular FormulaC11H12Cl2N2O2S
Molecular Weight307.20 g/mol
Exact Mass306.00
IUPAC NameN-[2,2-dichloro-2-cyano-1-(3-methylphenyl)ethyl]methanesulfonamide
SMILESCc1cccc(C(NS(C)(=O)=O)C(Cl)(Cl)C#N)c1
InChIInChI=1S/C11H12Cl2N2O2S/c1-8-4-3-5-9(6-8)10(11(12,13)7-14)15-18(2,16)17/h3-6,10,15H,1-2H3
InChIKeyVLIPWJGMGSKGFX-UHFFFAOYSA-N
XLogP2.28
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.20
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-(3-methylphenyl)ethyl]methanesulfonamide
CID 81360320
(2S)-2-hydroxy-2-(3-methylphenyl)acetonitrile
CID 12717592
2,2-bis(3-methylphenyl)acetonitrile
CID 71128021
(3S)-3-(3-methylphenyl)butanenitrile
CID 102340136
2-[hydroxy-(3-methylphenyl)methyl]prop-2-enenitrile
CID 43186379
2-bromo-2-(3-methylphenyl)acetonitrile
CID 58786600
3,3,3-trifluoro-2-(3-methylphenyl)propanenitrile
CID 79560002
3-chloro-N-[(1R)-1-(3-methylphenyl)ethyl]propane-1-sulfonamide
CID 107858598
1-methyl-3-[1,2,2-tris(3-methylphenyl)ethyl]benzene
CID 117071538
3-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanenitrile
CID 81360357
[cyano-(3-methylphenyl)methyl] acetate
CID 12617367
3-(3-methylphenyl)pentanedinitrile
CID 20546281

Frequently Asked Questions

What is the IUPAC name of N-[2,2-dichloro-2-cyano-1-(3-methylphenyl)ethyl]methanesulfonamide?
The IUPAC name of N-[2,2-dichloro-2-cyano-1-(3-methylphenyl)ethyl]methanesulfonamide (CID 132597146) is N-[2,2-dichloro-2-cyano-1-(3-methylphenyl)ethyl]methanesulfonamide.
What is the SMILES notation for N-[2,2-dichloro-2-cyano-1-(3-methylphenyl)ethyl]methanesulfonamide?
The canonical SMILES for N-[2,2-dichloro-2-cyano-1-(3-methylphenyl)ethyl]methanesulfonamide is Cc1cccc(C(NS(C)(=O)=O)C(Cl)(Cl)C#N)c1.
What is the InChIKey of N-[2,2-dichloro-2-cyano-1-(3-methylphenyl)ethyl]methanesulfonamide?
The InChIKey is VLIPWJGMGSKGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N2O2S/c1-8-4-3-5-9(6-8)10(11(12,13)7-14)15-18(2,16)17/h3-6,10,15H,1-2H3.
What are the key properties of N-[2,2-dichloro-2-cyano-1-(3-methylphenyl)ethyl]methanesulfonamide?
N-[2,2-dichloro-2-cyano-1-(3-methylphenyl)ethyl]methanesulfonamide has a molecular weight of 307.20 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-dichloro-2-cyano-1-(3-methylphenyl)ethyl]methanesulfonamide is sourced from PubChem (CID 132597146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).