4,4-bis(benzenesulfonyl)-2-methylidene-3-phenylbutanenitrile

C23H19NO4S2 — CID 139256356

IUPAC4,4-bis(benzenesulfonyl)-2-methylidene-3-phenylbutanenitrile
SMILESC=C(C#N)C(c1ccccc1)C(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H19NO4S2/c1-18(17-24)22(19-11-5-2-6-12-19)23(29(25,26)20-13-7-3-8-14-20)30(27,28)21-15-9-4-10-16-21/h2-16,22-23H,1H2
InChIKeyDBQXMLLZGSGADP-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.12
Rot. Bonds7

About 4,4-bis(benzenesulfonyl)-2-methylidene-3-phenylbutanenitrile

4,4-bis(benzenesulfonyl)-2-methylidene-3-phenylbutanenitrile (PubChem CID 139256356) has the molecular formula C23H19NO4S2 and a molecular weight of 437.54 g/mol. Its IUPAC name is 4,4-bis(benzenesulfonyl)-2-methylidene-3-phenylbutanenitrile.

Molecular Properties

Compound Name4,4-bis(benzenesulfonyl)-2-methylidene-3-phenylbutanenitrile
PubChem CID139256356
Molecular FormulaC23H19NO4S2
Molecular Weight437.54 g/mol
Exact Mass437.08
IUPAC Name4,4-bis(benzenesulfonyl)-2-methylidene-3-phenylbutanenitrile
SMILESC=C(C#N)C(c1ccccc1)C(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H19NO4S2/c1-18(17-24)22(19-11-5-2-6-12-19)23(29(25,26)20-13-7-3-8-14-20)30(27,28)21-15-9-4-10-16-21/h2-16,22-23H,1H2
InChIKeyDBQXMLLZGSGADP-UHFFFAOYSA-N
XLogP4.12
TPSA92.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-4-cyano-3-phenyl-2-sulfanylpent-4-enamide
CID 102425649
(2R,3S)-2-benzamido-4-cyano-3-phenylpent-4-enoic acid
CID 135016360
benzenesulfonyl(phenyl)methanol
CID 174895803
(2S)-3,3-bis(benzenesulfonyl)-2-phenylpropan-1-ol
CID 101238373
2-(benzenesulfonyl)-2-(4-chlorophenyl)acetonitrile
CID 10424403
2-(benzenesulfonyl)-2-(4-methylphenyl)acetonitrile
CID 10400985
1,2-bis(benzenesulfonyl)ethane-1,2-diol
CID 158874761
(2R,3S)-N-butyl-4-cyano-3-phenyl-2-sulfanylpent-4-enamide
CID 102425655
methyl (3R)-4,4-bis(benzenesulfonyl)-2-methylidene-3-(2-prop-2-enoxyphenyl)butanoate
CID 56653945
2-(benzenesulfonyl)-4-phenylbutanenitrile
CID 14942023
2-(benzenesulfonyl)propanedinitrile;propanedinitrile
CID 91131130
2-(4-dodecylphenyl)sulfonyl-2-phenylacetonitrile
CID 151175268

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(benzenesulfonyl)-2-methylidene-3-phenylbutanenitrile?
The IUPAC name of 4,4-bis(benzenesulfonyl)-2-methylidene-3-phenylbutanenitrile (CID 139256356) is 4,4-bis(benzenesulfonyl)-2-methylidene-3-phenylbutanenitrile.
What is the SMILES notation for 4,4-bis(benzenesulfonyl)-2-methylidene-3-phenylbutanenitrile?
The canonical SMILES for 4,4-bis(benzenesulfonyl)-2-methylidene-3-phenylbutanenitrile is C=C(C#N)C(c1ccccc1)C(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4,4-bis(benzenesulfonyl)-2-methylidene-3-phenylbutanenitrile?
The InChIKey is DBQXMLLZGSGADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO4S2/c1-18(17-24)22(19-11-5-2-6-12-19)23(29(25,26)20-13-7-3-8-14-20)30(27,28)21-15-9-4-10-16-21/h2-16,22-23H,1H2.
What are the key properties of 4,4-bis(benzenesulfonyl)-2-methylidene-3-phenylbutanenitrile?
4,4-bis(benzenesulfonyl)-2-methylidene-3-phenylbutanenitrile has a molecular weight of 437.54 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(benzenesulfonyl)-2-methylidene-3-phenylbutanenitrile is sourced from PubChem (CID 139256356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).