[4-[pyridine-4-carbonyl(thiophen-2-ylsulfonyl)amino]phenyl] pyridine-4-carboxylate

C22H15N3O5S2 — CID 1304822

IUPAC[4-[pyridine-4-carbonyl(thiophen-2-ylsulfonyl)amino]phenyl] pyridine-4-carboxylate
SMILESO=C(Oc1ccc(N(C(=O)c2ccncc2)S(=O)(=O)c2cccs2)cc1)c1ccncc1
InChIInChI=1S/C22H15N3O5S2/c26-21(16-7-11-23-12-8-16)25(32(28,29)20-2-1-15-31-20)18-3-5-19(6-4-18)30-22(27)17-9-13-24-14-10-17/h1-15H
InChIKeyRRNWNQQOMJYHBD-UHFFFAOYSA-N
MW465.51 g/mol
LogP3.79
Rot. Bonds6

About [4-[pyridine-4-carbonyl(thiophen-2-ylsulfonyl)amino]phenyl] pyridine-4-carboxylate

[4-[pyridine-4-carbonyl(thiophen-2-ylsulfonyl)amino]phenyl] pyridine-4-carboxylate (PubChem CID 1304822) has the molecular formula C22H15N3O5S2 and a molecular weight of 465.51 g/mol. Its IUPAC name is [4-[pyridine-4-carbonyl(thiophen-2-ylsulfonyl)amino]phenyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[4-[pyridine-4-carbonyl(thiophen-2-ylsulfonyl)amino]phenyl] pyridine-4-carboxylate
PubChem CID1304822
Molecular FormulaC22H15N3O5S2
Molecular Weight465.51 g/mol
Exact Mass465.05
IUPAC Name[4-[pyridine-4-carbonyl(thiophen-2-ylsulfonyl)amino]phenyl] pyridine-4-carboxylate
SMILESO=C(Oc1ccc(N(C(=O)c2ccncc2)S(=O)(=O)c2cccs2)cc1)c1ccncc1
InChIInChI=1S/C22H15N3O5S2/c26-21(16-7-11-23-12-8-16)25(32(28,29)20-2-1-15-31-20)18-3-5-19(6-4-18)30-22(27)17-9-13-24-14-10-17/h1-15H
InChIKeyRRNWNQQOMJYHBD-UHFFFAOYSA-N
XLogP3.79
TPSA106.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[pyridine-4-carbonyl(thiophen-2-ylsulfonyl)amino]phenyl] pyridine-4-carboxylate?
The IUPAC name of [4-[pyridine-4-carbonyl(thiophen-2-ylsulfonyl)amino]phenyl] pyridine-4-carboxylate (CID 1304822) is [4-[pyridine-4-carbonyl(thiophen-2-ylsulfonyl)amino]phenyl] pyridine-4-carboxylate.
What is the SMILES notation for [4-[pyridine-4-carbonyl(thiophen-2-ylsulfonyl)amino]phenyl] pyridine-4-carboxylate?
The canonical SMILES for [4-[pyridine-4-carbonyl(thiophen-2-ylsulfonyl)amino]phenyl] pyridine-4-carboxylate is O=C(Oc1ccc(N(C(=O)c2ccncc2)S(=O)(=O)c2cccs2)cc1)c1ccncc1.
What is the InChIKey of [4-[pyridine-4-carbonyl(thiophen-2-ylsulfonyl)amino]phenyl] pyridine-4-carboxylate?
The InChIKey is RRNWNQQOMJYHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O5S2/c26-21(16-7-11-23-12-8-16)25(32(28,29)20-2-1-15-31-20)18-3-5-19(6-4-18)30-22(27)17-9-13-24-14-10-17/h1-15H.
What are the key properties of [4-[pyridine-4-carbonyl(thiophen-2-ylsulfonyl)amino]phenyl] pyridine-4-carboxylate?
[4-[pyridine-4-carbonyl(thiophen-2-ylsulfonyl)amino]phenyl] pyridine-4-carboxylate has a molecular weight of 465.51 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[pyridine-4-carbonyl(thiophen-2-ylsulfonyl)amino]phenyl] pyridine-4-carboxylate is sourced from PubChem (CID 1304822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).