2-[4-[4-(2,2-dicyanoacetyl)phenyl]sulfonylbenzoyl]propanedinitrile

C20H10N4O4S — CID 54404147

IUPAC2-[4-[4-(2,2-dicyanoacetyl)phenyl]sulfonylbenzoyl]propanedinitrile
SMILESN#CC(C#N)C(=O)c1ccc(S(=O)(=O)c2ccc(C(=O)C(C#N)C#N)cc2)cc1
InChIInChI=1S/C20H10N4O4S/c21-9-15(10-22)19(25)13-1-5-17(6-2-13)29(27,28)18-7-3-14(4-8-18)20(26)16(11-23)12-24/h1-8,15-16H
InChIKeyVPLXLZDDURHUGX-UHFFFAOYSA-N
MW402.39 g/mol
LogP2.21
Rot. Bonds6

About 2-[4-[4-(2,2-dicyanoacetyl)phenyl]sulfonylbenzoyl]propanedinitrile

2-[4-[4-(2,2-dicyanoacetyl)phenyl]sulfonylbenzoyl]propanedinitrile (PubChem CID 54404147) has the molecular formula C20H10N4O4S and a molecular weight of 402.39 g/mol. Its IUPAC name is 2-[4-[4-(2,2-dicyanoacetyl)phenyl]sulfonylbenzoyl]propanedinitrile.

Molecular Properties

Compound Name2-[4-[4-(2,2-dicyanoacetyl)phenyl]sulfonylbenzoyl]propanedinitrile
PubChem CID54404147
Molecular FormulaC20H10N4O4S
Molecular Weight402.39 g/mol
Exact Mass402.04
IUPAC Name2-[4-[4-(2,2-dicyanoacetyl)phenyl]sulfonylbenzoyl]propanedinitrile
SMILESN#CC(C#N)C(=O)c1ccc(S(=O)(=O)c2ccc(C(=O)C(C#N)C#N)cc2)cc1
InChIInChI=1S/C20H10N4O4S/c21-9-15(10-22)19(25)13-1-5-17(6-2-13)29(27,28)18-7-3-14(4-8-18)20(26)16(11-23)12-24/h1-8,15-16H
InChIKeyVPLXLZDDURHUGX-UHFFFAOYSA-N
XLogP2.21
TPSA163.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-iodobenzoyl)propanedinitrile
CID 112732100
1-[4-(benzenesulfonyl)phenyl]-2,2-dichloroethanone
CID 3008749
2-(4-butoxybenzoyl)propanedinitrile
CID 113225564
4-(4-carboxyphenyl)sulfonylbenzoic acid;copper
CID 67782249
4-(4-carboxyphenyl)sulfonylbenzoic acid;guanidine
CID 67856213
[4-(benzenesulfonyl)phenyl]-phenylmethanone
CID 1040286
fluoro-[4-[4-(fluorosulfonimidoyl)phenyl]sulfonylphenyl]-imino-oxo-λ6-sulfane
CID 134564767
4-(4-fluorophenyl)sulfonylbenzonitrile
CID 21200851
2-methyl-1-(4-methylsulfonylphenyl)propan-1-one
CID 11229875
CID 70636806
CID 70636806
2-(3-methoxy-4-nitrobenzoyl)propanedinitrile
CID 104783464
sodium;4-(4-aminophenyl)sulfonylaniline;cyanate
CID 67466349

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,2-dicyanoacetyl)phenyl]sulfonylbenzoyl]propanedinitrile?
The IUPAC name of 2-[4-[4-(2,2-dicyanoacetyl)phenyl]sulfonylbenzoyl]propanedinitrile (CID 54404147) is 2-[4-[4-(2,2-dicyanoacetyl)phenyl]sulfonylbenzoyl]propanedinitrile.
What is the SMILES notation for 2-[4-[4-(2,2-dicyanoacetyl)phenyl]sulfonylbenzoyl]propanedinitrile?
The canonical SMILES for 2-[4-[4-(2,2-dicyanoacetyl)phenyl]sulfonylbenzoyl]propanedinitrile is N#CC(C#N)C(=O)c1ccc(S(=O)(=O)c2ccc(C(=O)C(C#N)C#N)cc2)cc1.
What is the InChIKey of 2-[4-[4-(2,2-dicyanoacetyl)phenyl]sulfonylbenzoyl]propanedinitrile?
The InChIKey is VPLXLZDDURHUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10N4O4S/c21-9-15(10-22)19(25)13-1-5-17(6-2-13)29(27,28)18-7-3-14(4-8-18)20(26)16(11-23)12-24/h1-8,15-16H.
What are the key properties of 2-[4-[4-(2,2-dicyanoacetyl)phenyl]sulfonylbenzoyl]propanedinitrile?
2-[4-[4-(2,2-dicyanoacetyl)phenyl]sulfonylbenzoyl]propanedinitrile has a molecular weight of 402.39 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,2-dicyanoacetyl)phenyl]sulfonylbenzoyl]propanedinitrile is sourced from PubChem (CID 54404147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).