4-[(2-amino-4-methylphenyl)sulfonylmethyl]pyridine-2-carbonitrile

C14H13N3O2S — CID 81191591

IUPAC4-[(2-amino-4-methylphenyl)sulfonylmethyl]pyridine-2-carbonitrile
SMILESCc1ccc(S(=O)(=O)Cc2ccnc(C#N)c2)c(N)c1
InChIInChI=1S/C14H13N3O2S/c1-10-2-3-14(13(16)6-10)20(18,19)9-11-4-5-17-12(7-11)8-15/h2-7H,9,16H2,1H3
InChIKeyHRIQODDKMXMCNS-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.82
Rot. Bonds3

About 4-[(2-amino-4-methylphenyl)sulfonylmethyl]pyridine-2-carbonitrile

4-[(2-amino-4-methylphenyl)sulfonylmethyl]pyridine-2-carbonitrile (PubChem CID 81191591) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is 4-[(2-amino-4-methylphenyl)sulfonylmethyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[(2-amino-4-methylphenyl)sulfonylmethyl]pyridine-2-carbonitrile
PubChem CID81191591
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name4-[(2-amino-4-methylphenyl)sulfonylmethyl]pyridine-2-carbonitrile
SMILESCc1ccc(S(=O)(=O)Cc2ccnc(C#N)c2)c(N)c1
InChIInChI=1S/C14H13N3O2S/c1-10-2-3-14(13(16)6-10)20(18,19)9-11-4-5-17-12(7-11)8-15/h2-7H,9,16H2,1H3
InChIKeyHRIQODDKMXMCNS-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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Related Compounds

4-[(2-amino-5-fluorophenyl)sulfonylmethyl]pyridine-2-carbonitrile
CID 81183091
2-[(3,5-dimethylphenyl)methylsulfonyl]-5-methylaniline
CID 81192314
4-[(2-amino-2-methylpropyl)sulfonylmethyl]pyridine-2-carbonitrile
CID 81189261
[4-[(2,4-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanamine
CID 64698793
2-[(2-amino-4-methylphenyl)sulfonylmethyl]benzonitrile
CID 81180802
2-[(4-bromophenyl)methylsulfonyl]-5-methylaniline
CID 81192578
4-[(2-amino-5-methylphenyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 79142072
4-(2-methylpropylsulfonylmethyl)pyridine-2-carbonitrile
CID 64689751
2-[(3-methoxyphenyl)methylsulfonyl]-5-methylaniline
CID 81193072
4-[(2-amino-4-methylphenyl)sulfonylmethyl]benzamide
CID 81184173
4-(butan-2-ylsulfonylmethyl)pyridine-2-carbonitrile
CID 64690171
5-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]aniline
CID 81192733

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-methylphenyl)sulfonylmethyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[(2-amino-4-methylphenyl)sulfonylmethyl]pyridine-2-carbonitrile (CID 81191591) is 4-[(2-amino-4-methylphenyl)sulfonylmethyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[(2-amino-4-methylphenyl)sulfonylmethyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[(2-amino-4-methylphenyl)sulfonylmethyl]pyridine-2-carbonitrile is Cc1ccc(S(=O)(=O)Cc2ccnc(C#N)c2)c(N)c1.
What is the InChIKey of 4-[(2-amino-4-methylphenyl)sulfonylmethyl]pyridine-2-carbonitrile?
The InChIKey is HRIQODDKMXMCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-10-2-3-14(13(16)6-10)20(18,19)9-11-4-5-17-12(7-11)8-15/h2-7H,9,16H2,1H3.
What are the key properties of 4-[(2-amino-4-methylphenyl)sulfonylmethyl]pyridine-2-carbonitrile?
4-[(2-amino-4-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 4-[(2-amino-4-methylphenyl)sulfonylmethyl]pyridine-2-carbonitrile is sourced from PubChem (CID 81191591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).