N-[(3-cyanophenyl)methylidene]-2-methylpropane-2-sulfonamide

C12H14N2O2S — CID 67055380

IUPACN-[(3-cyanophenyl)methylidene]-2-methylpropane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)N=Cc1cccc(C#N)c1
InChIInChI=1S/C12H14N2O2S/c1-12(2,3)17(15,16)14-9-11-6-4-5-10(7-11)8-13/h4-7,9H,1-3H3
InChIKeyDRHDZKRZWWNBPH-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.11
Rot. Bonds2

About N-[(3-cyanophenyl)methylidene]-2-methylpropane-2-sulfonamide

N-[(3-cyanophenyl)methylidene]-2-methylpropane-2-sulfonamide (PubChem CID 67055380) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is N-[(3-cyanophenyl)methylidene]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[(3-cyanophenyl)methylidene]-2-methylpropane-2-sulfonamide
PubChem CID67055380
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC NameN-[(3-cyanophenyl)methylidene]-2-methylpropane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)N=Cc1cccc(C#N)c1
InChIInChI=1S/C12H14N2O2S/c1-12(2,3)17(15,16)14-9-11-6-4-5-10(7-11)8-13/h4-7,9H,1-3H3
InChIKeyDRHDZKRZWWNBPH-UHFFFAOYSA-N
XLogP2.11
TPSA70.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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3-formylbenzonitrile;propanal
CID 174810300
3-[(3-fluorophenyl)iminomethyl]benzonitrile
CID 139246020
3-cyano-N-[(2S)-2-cyano-3-methylbutan-2-yl]benzenesulfonamide
CID 8795010
[(E)-(3-cyanophenyl)methylideneamino]thiourea
CID 57461900
3-(2,2-dichloroethenyl)benzonitrile
CID 5324892
3-[(Z)-3-methylbut-1-enyl]benzonitrile
CID 13297012
3-but-1-enylbenzonitrile
CID 66844628
3-cyano-N-(2-methoxy-2-methylpropyl)benzenesulfonamide
CID 115650765
3-[(E)-3-(4-tert-butylphenyl)-3-oxoprop-1-enyl]benzonitrile
CID 75459966

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyanophenyl)methylidene]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[(3-cyanophenyl)methylidene]-2-methylpropane-2-sulfonamide (CID 67055380) is N-[(3-cyanophenyl)methylidene]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[(3-cyanophenyl)methylidene]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[(3-cyanophenyl)methylidene]-2-methylpropane-2-sulfonamide is CC(C)(C)S(=O)(=O)N=Cc1cccc(C#N)c1.
What is the InChIKey of N-[(3-cyanophenyl)methylidene]-2-methylpropane-2-sulfonamide?
The InChIKey is DRHDZKRZWWNBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-12(2,3)17(15,16)14-9-11-6-4-5-10(7-11)8-13/h4-7,9H,1-3H3.
What are the key properties of N-[(3-cyanophenyl)methylidene]-2-methylpropane-2-sulfonamide?
N-[(3-cyanophenyl)methylidene]-2-methylpropane-2-sulfonamide has a molecular weight of 250.32 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyanophenyl)methylidene]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 67055380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).