3-[isocyano-(4-methylphenyl)sulfonylmethyl]pyridine

C14H12N2O2S — CID 52987637

IUPAC3-[isocyano-(4-methylphenyl)sulfonylmethyl]pyridine
SMILES[C-]#[N+]C(c1cccnc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H12N2O2S/c1-11-5-7-13(8-6-11)19(17,18)14(15-2)12-4-3-9-16-10-12/h3-10,14H,1H3
InChIKeyHFIQOYGYJOMSCI-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.78
Rot. Bonds3

About 3-[isocyano-(4-methylphenyl)sulfonylmethyl]pyridine

3-[isocyano-(4-methylphenyl)sulfonylmethyl]pyridine (PubChem CID 52987637) has the molecular formula C14H12N2O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is 3-[isocyano-(4-methylphenyl)sulfonylmethyl]pyridine.

Molecular Properties

Compound Name3-[isocyano-(4-methylphenyl)sulfonylmethyl]pyridine
PubChem CID52987637
Molecular FormulaC14H12N2O2S
Molecular Weight272.33 g/mol
Exact Mass272.06
IUPAC Name3-[isocyano-(4-methylphenyl)sulfonylmethyl]pyridine
SMILES[C-]#[N+]C(c1cccnc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H12N2O2S/c1-11-5-7-13(8-6-11)19(17,18)14(15-2)12-4-3-9-16-10-12/h3-10,14H,1H3
InChIKeyHFIQOYGYJOMSCI-UHFFFAOYSA-N
XLogP2.78
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethanamine
CID 16641343
1-[(R)-(4-chlorophenyl)-isocyanomethyl]sulfonyl-4-methylbenzene
CID 98043289
1,2-dichloro-4-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene
CID 46738240
1,3-ditert-butyl-5-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene
CID 131742786
1-[(4-ethylphenyl)-isocyanomethyl]sulfonyl-4-methylbenzene
CID 87616158
1,2-dibromo-4-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]benzene
CID 99643688
N-ethyl-N'-[(2R)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]oxamide
CID 9155037
N-methyl-N'-[(2S)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]oxamide
CID 9155029
1-chloro-2-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]benzene
CID 97291138
N-[(2R)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]butane-1-sulfonamide
CID 9154520
1-[isocyano-[4-(trifluoromethoxy)phenyl]methyl]sulfonyl-4-methylbenzene
CID 140743576
2-chloro-1-fluoro-4-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene
CID 23076687

Frequently Asked Questions

What is the IUPAC name of 3-[isocyano-(4-methylphenyl)sulfonylmethyl]pyridine?
The IUPAC name of 3-[isocyano-(4-methylphenyl)sulfonylmethyl]pyridine (CID 52987637) is 3-[isocyano-(4-methylphenyl)sulfonylmethyl]pyridine.
What is the SMILES notation for 3-[isocyano-(4-methylphenyl)sulfonylmethyl]pyridine?
The canonical SMILES for 3-[isocyano-(4-methylphenyl)sulfonylmethyl]pyridine is [C-]#[N+]C(c1cccnc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-[isocyano-(4-methylphenyl)sulfonylmethyl]pyridine?
The InChIKey is HFIQOYGYJOMSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S/c1-11-5-7-13(8-6-11)19(17,18)14(15-2)12-4-3-9-16-10-12/h3-10,14H,1H3.
What are the key properties of 3-[isocyano-(4-methylphenyl)sulfonylmethyl]pyridine?
3-[isocyano-(4-methylphenyl)sulfonylmethyl]pyridine has a molecular weight of 272.33 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[isocyano-(4-methylphenyl)sulfonylmethyl]pyridine is sourced from PubChem (CID 52987637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).