(4-pyridin-2-yloxyphenyl) 5-carbamoyl-1-methylpyrrole-3-sulfonate

C17H15N3O5S — CID 55565435

IUPAC(4-pyridin-2-yloxyphenyl) 5-carbamoyl-1-methylpyrrole-3-sulfonate
SMILESCn1cc(S(=O)(=O)Oc2ccc(Oc3ccccn3)cc2)cc1C(N)=O
InChIInChI=1S/C17H15N3O5S/c1-20-11-14(10-15(20)17(18)21)26(22,23)25-13-7-5-12(6-8-13)24-16-4-2-3-9-19-16/h2-11H,1H3,(H2,18,21)
InChIKeyNHKOHMZKFWEDRR-UHFFFAOYSA-N
MW373.39 g/mol
LogP2.08
Rot. Bonds6

About (4-pyridin-2-yloxyphenyl) 5-carbamoyl-1-methylpyrrole-3-sulfonate

(4-pyridin-2-yloxyphenyl) 5-carbamoyl-1-methylpyrrole-3-sulfonate (PubChem CID 55565435) has the molecular formula C17H15N3O5S and a molecular weight of 373.39 g/mol. Its IUPAC name is (4-pyridin-2-yloxyphenyl) 5-carbamoyl-1-methylpyrrole-3-sulfonate.

Molecular Properties

Compound Name(4-pyridin-2-yloxyphenyl) 5-carbamoyl-1-methylpyrrole-3-sulfonate
PubChem CID55565435
Molecular FormulaC17H15N3O5S
Molecular Weight373.39 g/mol
Exact Mass373.07
IUPAC Name(4-pyridin-2-yloxyphenyl) 5-carbamoyl-1-methylpyrrole-3-sulfonate
SMILESCn1cc(S(=O)(=O)Oc2ccc(Oc3ccccn3)cc2)cc1C(N)=O
InChIInChI=1S/C17H15N3O5S/c1-20-11-14(10-15(20)17(18)21)26(22,23)25-13-7-5-12(6-8-13)24-16-4-2-3-9-19-16/h2-11H,1H3,(H2,18,21)
InChIKeyNHKOHMZKFWEDRR-UHFFFAOYSA-N
XLogP2.08
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-pyridin-2-yloxyphenyl) 5-carbamoyl-1-methylpyrrole-3-sulfonate?
The IUPAC name of (4-pyridin-2-yloxyphenyl) 5-carbamoyl-1-methylpyrrole-3-sulfonate (CID 55565435) is (4-pyridin-2-yloxyphenyl) 5-carbamoyl-1-methylpyrrole-3-sulfonate.
What is the SMILES notation for (4-pyridin-2-yloxyphenyl) 5-carbamoyl-1-methylpyrrole-3-sulfonate?
The canonical SMILES for (4-pyridin-2-yloxyphenyl) 5-carbamoyl-1-methylpyrrole-3-sulfonate is Cn1cc(S(=O)(=O)Oc2ccc(Oc3ccccn3)cc2)cc1C(N)=O.
What is the InChIKey of (4-pyridin-2-yloxyphenyl) 5-carbamoyl-1-methylpyrrole-3-sulfonate?
The InChIKey is NHKOHMZKFWEDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5S/c1-20-11-14(10-15(20)17(18)21)26(22,23)25-13-7-5-12(6-8-13)24-16-4-2-3-9-19-16/h2-11H,1H3,(H2,18,21).
What are the key properties of (4-pyridin-2-yloxyphenyl) 5-carbamoyl-1-methylpyrrole-3-sulfonate?
(4-pyridin-2-yloxyphenyl) 5-carbamoyl-1-methylpyrrole-3-sulfonate has a molecular weight of 373.39 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyridin-2-yloxyphenyl) 5-carbamoyl-1-methylpyrrole-3-sulfonate is sourced from PubChem (CID 55565435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).