2-[(4-aminophenyl)sulfonylmethyl]benzonitrile

C14H12N2O2S — CID 61367448

IUPAC2-[(4-aminophenyl)sulfonylmethyl]benzonitrile
SMILESN#Cc1ccccc1CS(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C14H12N2O2S/c15-9-11-3-1-2-4-12(11)10-19(17,18)14-7-5-13(16)6-8-14/h1-8H,10,16H2
InChIKeyFSLHBWAMHHDNHJ-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.11
Rot. Bonds3

About 2-[(4-aminophenyl)sulfonylmethyl]benzonitrile

2-[(4-aminophenyl)sulfonylmethyl]benzonitrile (PubChem CID 61367448) has the molecular formula C14H12N2O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-[(4-aminophenyl)sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[(4-aminophenyl)sulfonylmethyl]benzonitrile
PubChem CID61367448
Molecular FormulaC14H12N2O2S
Molecular Weight272.33 g/mol
Exact Mass272.06
IUPAC Name2-[(4-aminophenyl)sulfonylmethyl]benzonitrile
SMILESN#Cc1ccccc1CS(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C14H12N2O2S/c15-9-11-3-1-2-4-12(11)10-19(17,18)14-7-5-13(16)6-8-14/h1-8H,10,16H2
InChIKeyFSLHBWAMHHDNHJ-UHFFFAOYSA-N
XLogP2.11
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.11
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 2-[(4-aminophenyl)sulfonylmethyl]benzonitrile?
The IUPAC name of 2-[(4-aminophenyl)sulfonylmethyl]benzonitrile (CID 61367448) is 2-[(4-aminophenyl)sulfonylmethyl]benzonitrile.
What is the SMILES notation for 2-[(4-aminophenyl)sulfonylmethyl]benzonitrile?
The canonical SMILES for 2-[(4-aminophenyl)sulfonylmethyl]benzonitrile is N#Cc1ccccc1CS(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of 2-[(4-aminophenyl)sulfonylmethyl]benzonitrile?
The InChIKey is FSLHBWAMHHDNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S/c15-9-11-3-1-2-4-12(11)10-19(17,18)14-7-5-13(16)6-8-14/h1-8H,10,16H2.
What are the key properties of 2-[(4-aminophenyl)sulfonylmethyl]benzonitrile?
2-[(4-aminophenyl)sulfonylmethyl]benzonitrile has a molecular weight of 272.33 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminophenyl)sulfonylmethyl]benzonitrile is sourced from PubChem (CID 61367448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).