4-(4-aminophenyl)sulfonylbenzonitrile

C13H10N2O2S — CID 23274869

IUPAC4-(4-aminophenyl)sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIInChI=1S/C13H10N2O2S/c14-9-10-1-5-12(6-2-10)18(16,17)13-7-3-11(15)4-8-13/h1-8H,15H2
InChIKeyFDEXQTPYOIODAT-UHFFFAOYSA-N
MW258.30 g/mol
LogP1.97
Rot. Bonds2

About 4-(4-aminophenyl)sulfonylbenzonitrile

4-(4-aminophenyl)sulfonylbenzonitrile (PubChem CID 23274869) has the molecular formula C13H10N2O2S and a molecular weight of 258.30 g/mol. Its IUPAC name is 4-(4-aminophenyl)sulfonylbenzonitrile.

Molecular Properties

Compound Name4-(4-aminophenyl)sulfonylbenzonitrile
PubChem CID23274869
Molecular FormulaC13H10N2O2S
Molecular Weight258.30 g/mol
Exact Mass258.05
IUPAC Name4-(4-aminophenyl)sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIInChI=1S/C13H10N2O2S/c14-9-10-1-5-12(6-2-10)18(16,17)13-7-3-11(15)4-8-13/h1-8H,15H2
InChIKeyFDEXQTPYOIODAT-UHFFFAOYSA-N
XLogP1.97
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)sulfonylbenzonitrile?
The IUPAC name of 4-(4-aminophenyl)sulfonylbenzonitrile (CID 23274869) is 4-(4-aminophenyl)sulfonylbenzonitrile.
What is the SMILES notation for 4-(4-aminophenyl)sulfonylbenzonitrile?
The canonical SMILES for 4-(4-aminophenyl)sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1.
What is the InChIKey of 4-(4-aminophenyl)sulfonylbenzonitrile?
The InChIKey is FDEXQTPYOIODAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2S/c14-9-10-1-5-12(6-2-10)18(16,17)13-7-3-11(15)4-8-13/h1-8H,15H2.
What are the key properties of 4-(4-aminophenyl)sulfonylbenzonitrile?
4-(4-aminophenyl)sulfonylbenzonitrile has a molecular weight of 258.30 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)sulfonylbenzonitrile is sourced from PubChem (CID 23274869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).