3-[(3-amino-2-methylphenyl)sulfonylmethyl]pyridine-2-carbonitrile

C14H13N3O2S — CID 81191239

IUPAC3-[(3-amino-2-methylphenyl)sulfonylmethyl]pyridine-2-carbonitrile
SMILESCc1c(N)cccc1S(=O)(=O)Cc1cccnc1C#N
InChIInChI=1S/C14H13N3O2S/c1-10-12(16)5-2-6-14(10)20(18,19)9-11-4-3-7-17-13(11)8-15/h2-7H,9,16H2,1H3
InChIKeyURFBMJGRGVNOHQ-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.82
Rot. Bonds3

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

3-[(3-amino-2-methylphenyl)sulfonylmethyl]pyridine-2-carbonitrile (PubChem CID 81191239) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is 3-[(3-amino-2-methylphenyl)sulfonylmethyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[(3-amino-2-methylphenyl)sulfonylmethyl]pyridine-2-carbonitrile
PubChem CID81191239
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name3-[(3-amino-2-methylphenyl)sulfonylmethyl]pyridine-2-carbonitrile
SMILESCc1c(N)cccc1S(=O)(=O)Cc1cccnc1C#N
InChIInChI=1S/C14H13N3O2S/c1-10-12(16)5-2-6-14(10)20(18,19)9-11-4-3-7-17-13(11)8-15/h2-7H,9,16H2,1H3
InChIKeyURFBMJGRGVNOHQ-UHFFFAOYSA-N
XLogP1.82
TPSA96.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.82
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-[(3-amino-2-methylphenyl)sulfonylmethyl]pyridine-2-carbonitrile?
The IUPAC name of 3-[(3-amino-2-methylphenyl)sulfonylmethyl]pyridine-2-carbonitrile (CID 81191239) is 3-[(3-amino-2-methylphenyl)sulfonylmethyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[(3-amino-2-methylphenyl)sulfonylmethyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[(3-amino-2-methylphenyl)sulfonylmethyl]pyridine-2-carbonitrile is Cc1c(N)cccc1S(=O)(=O)Cc1cccnc1C#N.
What is the InChIKey of 3-[(3-amino-2-methylphenyl)sulfonylmethyl]pyridine-2-carbonitrile?
The InChIKey is URFBMJGRGVNOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-10-12(16)5-2-6-14(10)20(18,19)9-11-4-3-7-17-13(11)8-15/h2-7H,9,16H2,1H3.
What are the key properties of 3-[(3-amino-2-methylphenyl)sulfonylmethyl]pyridine-2-carbonitrile?
3-[(3-amino-2-methylphenyl)sulfonylmethyl]pyridine-2-carbonitrile has a molecular weight of 287.34 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-2-methylphenyl)sulfonylmethyl]pyridine-2-carbonitrile is sourced from PubChem (CID 81191239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).