3-[(2-amino-5-chlorophenyl)sulfonylmethyl]pyridine-2-carbonitrile

C13H10ClN3O2S — CID 81180776

IUPAC3-[(2-amino-5-chlorophenyl)sulfonylmethyl]pyridine-2-carbonitrile
SMILESN#Cc1ncccc1CS(=O)(=O)c1cc(Cl)ccc1N
InChIInChI=1S/C13H10ClN3O2S/c14-10-3-4-11(16)13(6-10)20(18,19)8-9-2-1-5-17-12(9)7-15/h1-6H,8,16H2
InChIKeyXYYWZAUUDLWGMB-UHFFFAOYSA-N
MW307.76 g/mol
LogP2.16
Rot. Bonds3

About 3-[(2-amino-5-chlorophenyl)sulfonylmethyl]pyridine-2-carbonitrile

3-[(2-amino-5-chlorophenyl)sulfonylmethyl]pyridine-2-carbonitrile (PubChem CID 81180776) has the molecular formula C13H10ClN3O2S and a molecular weight of 307.76 g/mol. Its IUPAC name is 3-[(2-amino-5-chlorophenyl)sulfonylmethyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[(2-amino-5-chlorophenyl)sulfonylmethyl]pyridine-2-carbonitrile
PubChem CID81180776
Molecular FormulaC13H10ClN3O2S
Molecular Weight307.76 g/mol
Exact Mass307.02
IUPAC Name3-[(2-amino-5-chlorophenyl)sulfonylmethyl]pyridine-2-carbonitrile
SMILESN#Cc1ncccc1CS(=O)(=O)c1cc(Cl)ccc1N
InChIInChI=1S/C13H10ClN3O2S/c14-10-3-4-11(16)13(6-10)20(18,19)8-9-2-1-5-17-12(9)7-15/h1-6H,8,16H2
InChIKeyXYYWZAUUDLWGMB-UHFFFAOYSA-N
XLogP2.16
TPSA96.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-5-chlorophenyl)sulfonylmethyl]pyridine-2-carbonitrile?
The IUPAC name of 3-[(2-amino-5-chlorophenyl)sulfonylmethyl]pyridine-2-carbonitrile (CID 81180776) is 3-[(2-amino-5-chlorophenyl)sulfonylmethyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[(2-amino-5-chlorophenyl)sulfonylmethyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[(2-amino-5-chlorophenyl)sulfonylmethyl]pyridine-2-carbonitrile is N#Cc1ncccc1CS(=O)(=O)c1cc(Cl)ccc1N.
What is the InChIKey of 3-[(2-amino-5-chlorophenyl)sulfonylmethyl]pyridine-2-carbonitrile?
The InChIKey is XYYWZAUUDLWGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O2S/c14-10-3-4-11(16)13(6-10)20(18,19)8-9-2-1-5-17-12(9)7-15/h1-6H,8,16H2.
What are the key properties of 3-[(2-amino-5-chlorophenyl)sulfonylmethyl]pyridine-2-carbonitrile?
3-[(2-amino-5-chlorophenyl)sulfonylmethyl]pyridine-2-carbonitrile has a molecular weight of 307.76 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-5-chlorophenyl)sulfonylmethyl]pyridine-2-carbonitrile is sourced from PubChem (CID 81180776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).