2-(2-aminophenyl)-2-[(2-aminophenyl)-cyanomethyl]sulfonylacetonitrile

C16H14N4O2S — CID 139721606

IUPAC2-(2-aminophenyl)-2-[(2-aminophenyl)-cyanomethyl]sulfonylacetonitrile
SMILESN#CC(c1ccccc1N)S(=O)(=O)C(C#N)c1ccccc1N
InChIInChI=1S/C16H14N4O2S/c17-9-15(11-5-1-3-7-13(11)19)23(21,22)16(10-18)12-6-2-4-8-14(12)20/h1-8,15-16H,19-20H2
InChIKeyZKVBVFUCKOBEII-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.10
Rot. Bonds4

About 2-(2-aminophenyl)-2-[(2-aminophenyl)-cyanomethyl]sulfonylacetonitrile

2-(2-aminophenyl)-2-[(2-aminophenyl)-cyanomethyl]sulfonylacetonitrile (PubChem CID 139721606) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is 2-(2-aminophenyl)-2-[(2-aminophenyl)-cyanomethyl]sulfonylacetonitrile.

Molecular Properties

Compound Name2-(2-aminophenyl)-2-[(2-aminophenyl)-cyanomethyl]sulfonylacetonitrile
PubChem CID139721606
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC Name2-(2-aminophenyl)-2-[(2-aminophenyl)-cyanomethyl]sulfonylacetonitrile
SMILESN#CC(c1ccccc1N)S(=O)(=O)C(C#N)c1ccccc1N
InChIInChI=1S/C16H14N4O2S/c17-9-15(11-5-1-3-7-13(11)19)23(21,22)16(10-18)12-6-2-4-8-14(12)20/h1-8,15-16H,19-20H2
InChIKeyZKVBVFUCKOBEII-UHFFFAOYSA-N
XLogP2.10
TPSA133.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,1-diphenylmethanesulfonamide
CID 669287
N-(2-ethylphenyl)-1-phenylmethanesulfonamide
CID 669288
2-Amino-6-(toluene-2-sulfonyl)-benzonitrile
CID 483446
6-Amino-2-[(2-cyanophenyl)sulfonyl]benzenecarbonitrile
CID 483460
6-Amino-2-[(3-cyanophenyl)sulfonyl]benzenecarbonitrile
CID 483461
2-Amino-6-(benzenesulfonyl)benzonitrile
CID 486347
4-(4-Aminobenzene-1-sulfonyl)benzonitrile
CID 23274869
6-Amino-2-[(4-cyanophenyl)sulfonyl]benzenecarbonitrile
CID 483462
4-Fluoro-2-(methanesulfonylmethyl)aniline
CID 61024564
2-(Methanesulfonylmethyl)aniline
CID 21643151
3-[(Cyclohexanesulfonyl)methyl]aniline
CID 51889996
N-(2-cyanophenyl)benzenesulfonamide
CID 736007

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminophenyl)-2-[(2-aminophenyl)-cyanomethyl]sulfonylacetonitrile?
The IUPAC name of 2-(2-aminophenyl)-2-[(2-aminophenyl)-cyanomethyl]sulfonylacetonitrile (CID 139721606) is 2-(2-aminophenyl)-2-[(2-aminophenyl)-cyanomethyl]sulfonylacetonitrile.
What is the SMILES notation for 2-(2-aminophenyl)-2-[(2-aminophenyl)-cyanomethyl]sulfonylacetonitrile?
The canonical SMILES for 2-(2-aminophenyl)-2-[(2-aminophenyl)-cyanomethyl]sulfonylacetonitrile is N#CC(c1ccccc1N)S(=O)(=O)C(C#N)c1ccccc1N.
What is the InChIKey of 2-(2-aminophenyl)-2-[(2-aminophenyl)-cyanomethyl]sulfonylacetonitrile?
The InChIKey is ZKVBVFUCKOBEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S/c17-9-15(11-5-1-3-7-13(11)19)23(21,22)16(10-18)12-6-2-4-8-14(12)20/h1-8,15-16H,19-20H2.
What are the key properties of 2-(2-aminophenyl)-2-[(2-aminophenyl)-cyanomethyl]sulfonylacetonitrile?
2-(2-aminophenyl)-2-[(2-aminophenyl)-cyanomethyl]sulfonylacetonitrile has a molecular weight of 326.38 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminophenyl)-2-[(2-aminophenyl)-cyanomethyl]sulfonylacetonitrile is sourced from PubChem (CID 139721606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).