2-methylsulfonyl-5-[4-nitro-3-(oxan-4-yloxy)phenoxy]pyridine

C17H18N2O7S — CID 66726079

IUPAC2-methylsulfonyl-5-[4-nitro-3-(oxan-4-yloxy)phenoxy]pyridine
SMILESCS(=O)(=O)c1ccc(Oc2ccc([N+](=O)[O-])c(OC3CCOCC3)c2)cn1
InChIInChI=1S/C17H18N2O7S/c1-27(22,23)17-5-3-14(11-18-17)25-13-2-4-15(19(20)21)16(10-13)26-12-6-8-24-9-7-12/h2-5,10-12H,6-9H2,1H3
InChIKeyAXBXNYMMOHSXPR-UHFFFAOYSA-N
MW394.41 g/mol
LogP2.74
Rot. Bonds6

About 2-methylsulfonyl-5-[4-nitro-3-(oxan-4-yloxy)phenoxy]pyridine

2-methylsulfonyl-5-[4-nitro-3-(oxan-4-yloxy)phenoxy]pyridine (PubChem CID 66726079) has the molecular formula C17H18N2O7S and a molecular weight of 394.41 g/mol. Its IUPAC name is 2-methylsulfonyl-5-[4-nitro-3-(oxan-4-yloxy)phenoxy]pyridine.

Molecular Properties

Compound Name2-methylsulfonyl-5-[4-nitro-3-(oxan-4-yloxy)phenoxy]pyridine
PubChem CID66726079
Molecular FormulaC17H18N2O7S
Molecular Weight394.41 g/mol
Exact Mass394.08
IUPAC Name2-methylsulfonyl-5-[4-nitro-3-(oxan-4-yloxy)phenoxy]pyridine
SMILESCS(=O)(=O)c1ccc(Oc2ccc([N+](=O)[O-])c(OC3CCOCC3)c2)cn1
InChIInChI=1S/C17H18N2O7S/c1-27(22,23)17-5-3-14(11-18-17)25-13-2-4-15(19(20)21)16(10-13)26-12-6-8-24-9-7-12/h2-5,10-12H,6-9H2,1H3
InChIKeyAXBXNYMMOHSXPR-UHFFFAOYSA-N
XLogP2.74
TPSA117.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-nitro-3-(oxan-4-yloxy)benzoate
CID 23204736
4-methyl-1-[2-[5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one
CID 58081063
2-methyl-5-nitro-4-(oxan-4-yloxy)benzenesulfonamide
CID 63937667
4-[(6-ethylsulfonyl-3-pyridinyl)oxy]-2-nitroaniline
CID 150639219
4-[(6-methylsulfonyl-3-pyridinyl)oxy]-2-nitro-5-(1-oxidopyridin-1-ium-3-yl)oxyaniline
CID 23145625
4-(4-nitrophenoxy)oxane
CID 118705229
N-methyl-4-nitro-3-(oxolan-3-yloxy)benzamide
CID 59360027
3-[5-(4-methylsulfonylphenoxy)-2-nitrophenoxy]-1H-pyridin-2-one
CID 141121818
3-(5-ethenyl-2-nitrophenoxy)oxolane
CID 171384903
4-(3-ethoxy-4-nitrophenoxy)cyclohexan-1-amine
CID 63675702
5-nitro-2-(oxan-4-yloxy)benzenesulfonamide
CID 63937462
N-methyl-1-[5-nitro-2-(oxan-4-yloxy)phenyl]methanamine
CID 63937221

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-5-[4-nitro-3-(oxan-4-yloxy)phenoxy]pyridine?
The IUPAC name of 2-methylsulfonyl-5-[4-nitro-3-(oxan-4-yloxy)phenoxy]pyridine (CID 66726079) is 2-methylsulfonyl-5-[4-nitro-3-(oxan-4-yloxy)phenoxy]pyridine.
What is the SMILES notation for 2-methylsulfonyl-5-[4-nitro-3-(oxan-4-yloxy)phenoxy]pyridine?
The canonical SMILES for 2-methylsulfonyl-5-[4-nitro-3-(oxan-4-yloxy)phenoxy]pyridine is CS(=O)(=O)c1ccc(Oc2ccc([N+](=O)[O-])c(OC3CCOCC3)c2)cn1.
What is the InChIKey of 2-methylsulfonyl-5-[4-nitro-3-(oxan-4-yloxy)phenoxy]pyridine?
The InChIKey is AXBXNYMMOHSXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O7S/c1-27(22,23)17-5-3-14(11-18-17)25-13-2-4-15(19(20)21)16(10-13)26-12-6-8-24-9-7-12/h2-5,10-12H,6-9H2,1H3.
What are the key properties of 2-methylsulfonyl-5-[4-nitro-3-(oxan-4-yloxy)phenoxy]pyridine?
2-methylsulfonyl-5-[4-nitro-3-(oxan-4-yloxy)phenoxy]pyridine has a molecular weight of 394.41 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-5-[4-nitro-3-(oxan-4-yloxy)phenoxy]pyridine is sourced from PubChem (CID 66726079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).