4-[[2-[(E)-(4-oxochromen-3-yl)methylideneamino]pyrimidin-4-yl]amino]benzenesulfonamide

C20H15N5O4S — CID 11714982

IUPAC4-[[2-[(E)-(4-oxochromen-3-yl)methylideneamino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ccnc(/N=C/c3coc4ccccc4c3=O)n2)cc1
InChIInChI=1S/C20H15N5O4S/c21-30(27,28)15-7-5-14(6-8-15)24-18-9-10-22-20(25-18)23-11-13-12-29-17-4-2-1-3-16(17)19(13)26/h1-12H,(H2,21,27,28)(H,22,24,25)/b23-11+
InChIKeyBQQUJHYEIGDEBZ-FOKLQQMPSA-N
MW421.44 g/mol
LogP2.72
Rot. Bonds5

About 4-[[2-[(E)-(4-oxochromen-3-yl)methylideneamino]pyrimidin-4-yl]amino]benzenesulfonamide

4-[[2-[(E)-(4-oxochromen-3-yl)methylideneamino]pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 11714982) has the molecular formula C20H15N5O4S and a molecular weight of 421.44 g/mol. Its IUPAC name is 4-[[2-[(E)-(4-oxochromen-3-yl)methylideneamino]pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[2-[(E)-(4-oxochromen-3-yl)methylideneamino]pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID11714982
Molecular FormulaC20H15N5O4S
Molecular Weight421.44 g/mol
Exact Mass421.08
IUPAC Name4-[[2-[(E)-(4-oxochromen-3-yl)methylideneamino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ccnc(/N=C/c3coc4ccccc4c3=O)n2)cc1
InChIInChI=1S/C20H15N5O4S/c21-30(27,28)15-7-5-14(6-8-15)24-18-9-10-22-20(25-18)23-11-13-12-29-17-4-2-1-3-16(17)19(13)26/h1-12H,(H2,21,27,28)(H,22,24,25)/b23-11+
InChIKeyBQQUJHYEIGDEBZ-FOKLQQMPSA-N
XLogP2.72
TPSA140.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(E)-(4-oxochromen-3-yl)methylideneamino]pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[2-[(E)-(4-oxochromen-3-yl)methylideneamino]pyrimidin-4-yl]amino]benzenesulfonamide (CID 11714982) is 4-[[2-[(E)-(4-oxochromen-3-yl)methylideneamino]pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[2-[(E)-(4-oxochromen-3-yl)methylideneamino]pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[2-[(E)-(4-oxochromen-3-yl)methylideneamino]pyrimidin-4-yl]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(Nc2ccnc(/N=C/c3coc4ccccc4c3=O)n2)cc1.
What is the InChIKey of 4-[[2-[(E)-(4-oxochromen-3-yl)methylideneamino]pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is BQQUJHYEIGDEBZ-FOKLQQMPSA-N. The full InChI is InChI=1S/C20H15N5O4S/c21-30(27,28)15-7-5-14(6-8-15)24-18-9-10-22-20(25-18)23-11-13-12-29-17-4-2-1-3-16(17)19(13)26/h1-12H,(H2,21,27,28)(H,22,24,25)/b23-11+.
What are the key properties of 4-[[2-[(E)-(4-oxochromen-3-yl)methylideneamino]pyrimidin-4-yl]amino]benzenesulfonamide?
4-[[2-[(E)-(4-oxochromen-3-yl)methylideneamino]pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 421.44 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(E)-(4-oxochromen-3-yl)methylideneamino]pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 11714982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).