[5-(benzenesulfonyl)-2-nitrophenyl] 2-chloropyridine-3-carboxylate

C18H11ClN2O6S — CID 2774576

IUPAC[5-(benzenesulfonyl)-2-nitrophenyl] 2-chloropyridine-3-carboxylate
SMILESO=C(Oc1cc(S(=O)(=O)c2ccccc2)ccc1[N+](=O)[O-])c1cccnc1Cl
InChIInChI=1S/C18H11ClN2O6S/c19-17-14(7-4-10-20-17)18(22)27-16-11-13(8-9-15(16)21(23)24)28(25,26)12-5-2-1-3-6-12/h1-11H
InChIKeyQHJGVIVSRWUNBB-UHFFFAOYSA-N
MW418.81 g/mol
LogP3.70
Rot. Bonds5

About [5-(benzenesulfonyl)-2-nitrophenyl] 2-chloropyridine-3-carboxylate

[5-(benzenesulfonyl)-2-nitrophenyl] 2-chloropyridine-3-carboxylate (PubChem CID 2774576) has the molecular formula C18H11ClN2O6S and a molecular weight of 418.81 g/mol. Its IUPAC name is [5-(benzenesulfonyl)-2-nitrophenyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[5-(benzenesulfonyl)-2-nitrophenyl] 2-chloropyridine-3-carboxylate
PubChem CID2774576
Molecular FormulaC18H11ClN2O6S
Molecular Weight418.81 g/mol
Exact Mass418.00
IUPAC Name[5-(benzenesulfonyl)-2-nitrophenyl] 2-chloropyridine-3-carboxylate
SMILESO=C(Oc1cc(S(=O)(=O)c2ccccc2)ccc1[N+](=O)[O-])c1cccnc1Cl
InChIInChI=1S/C18H11ClN2O6S/c19-17-14(7-4-10-20-17)18(22)27-16-11-13(8-9-15(16)21(23)24)28(25,26)12-5-2-1-3-6-12/h1-11H
InChIKeyQHJGVIVSRWUNBB-UHFFFAOYSA-N
XLogP3.70
TPSA116.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.81
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(benzenesulfonyl)-2-nitrophenyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [5-(benzenesulfonyl)-2-nitrophenyl] 2-chloropyridine-3-carboxylate (CID 2774576) is [5-(benzenesulfonyl)-2-nitrophenyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [5-(benzenesulfonyl)-2-nitrophenyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [5-(benzenesulfonyl)-2-nitrophenyl] 2-chloropyridine-3-carboxylate is O=C(Oc1cc(S(=O)(=O)c2ccccc2)ccc1[N+](=O)[O-])c1cccnc1Cl.
What is the InChIKey of [5-(benzenesulfonyl)-2-nitrophenyl] 2-chloropyridine-3-carboxylate?
The InChIKey is QHJGVIVSRWUNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN2O6S/c19-17-14(7-4-10-20-17)18(22)27-16-11-13(8-9-15(16)21(23)24)28(25,26)12-5-2-1-3-6-12/h1-11H.
What are the key properties of [5-(benzenesulfonyl)-2-nitrophenyl] 2-chloropyridine-3-carboxylate?
[5-(benzenesulfonyl)-2-nitrophenyl] 2-chloropyridine-3-carboxylate has a molecular weight of 418.81 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(benzenesulfonyl)-2-nitrophenyl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 2774576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).