4-[[2-[(E)-(6-methyl-4-oxochromen-3-yl)methylideneamino]pyrimidin-4-yl]amino]benzenesulfonamide

C21H17N5O4S — CID 11533895

IUPAC4-[[2-[(E)-(6-methyl-4-oxochromen-3-yl)methylideneamino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCc1ccc2occ(/C=N/c3nccc(Nc4ccc(S(N)(=O)=O)cc4)n3)c(=O)c2c1
InChIInChI=1S/C21H17N5O4S/c1-13-2-7-18-17(10-13)20(27)14(12-30-18)11-24-21-23-9-8-19(26-21)25-15-3-5-16(6-4-15)31(22,28)29/h2-12H,1H3,(H2,22,28,29)(H,23,25,26)/b24-11+
InChIKeyDTGFVTKWZXIWGH-BHGWPJFGSA-N
MW435.47 g/mol
LogP3.03
Rot. Bonds5

About 4-[[2-[(E)-(6-methyl-4-oxochromen-3-yl)methylideneamino]pyrimidin-4-yl]amino]benzenesulfonamide

4-[[2-[(E)-(6-methyl-4-oxochromen-3-yl)methylideneamino]pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 11533895) has the molecular formula C21H17N5O4S and a molecular weight of 435.47 g/mol. Its IUPAC name is 4-[[2-[(E)-(6-methyl-4-oxochromen-3-yl)methylideneamino]pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[2-[(E)-(6-methyl-4-oxochromen-3-yl)methylideneamino]pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID11533895
Molecular FormulaC21H17N5O4S
Molecular Weight435.47 g/mol
Exact Mass435.10
IUPAC Name4-[[2-[(E)-(6-methyl-4-oxochromen-3-yl)methylideneamino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCc1ccc2occ(/C=N/c3nccc(Nc4ccc(S(N)(=O)=O)cc4)n3)c(=O)c2c1
InChIInChI=1S/C21H17N5O4S/c1-13-2-7-18-17(10-13)20(27)14(12-30-18)11-24-21-23-9-8-19(26-21)25-15-3-5-16(6-4-15)31(22,28)29/h2-12H,1H3,(H2,22,28,29)(H,23,25,26)/b24-11+
InChIKeyDTGFVTKWZXIWGH-BHGWPJFGSA-N
XLogP3.03
TPSA140.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 53.03
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)-(6-methyl-4-oxochromen-3-yl)methylideneamino]pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[2-[(E)-(6-methyl-4-oxochromen-3-yl)methylideneamino]pyrimidin-4-yl]amino]benzenesulfonamide (CID 11533895) is 4-[[2-[(E)-(6-methyl-4-oxochromen-3-yl)methylideneamino]pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[2-[(E)-(6-methyl-4-oxochromen-3-yl)methylideneamino]pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[2-[(E)-(6-methyl-4-oxochromen-3-yl)methylideneamino]pyrimidin-4-yl]amino]benzenesulfonamide is Cc1ccc2occ(/C=N/c3nccc(Nc4ccc(S(N)(=O)=O)cc4)n3)c(=O)c2c1.
What is the InChIKey of 4-[[2-[(E)-(6-methyl-4-oxochromen-3-yl)methylideneamino]pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is DTGFVTKWZXIWGH-BHGWPJFGSA-N. The full InChI is InChI=1S/C21H17N5O4S/c1-13-2-7-18-17(10-13)20(27)14(12-30-18)11-24-21-23-9-8-19(26-21)25-15-3-5-16(6-4-15)31(22,28)29/h2-12H,1H3,(H2,22,28,29)(H,23,25,26)/b24-11+.
What are the key properties of 4-[[2-[(E)-(6-methyl-4-oxochromen-3-yl)methylideneamino]pyrimidin-4-yl]amino]benzenesulfonamide?
4-[[2-[(E)-(6-methyl-4-oxochromen-3-yl)methylideneamino]pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 435.47 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(E)-(6-methyl-4-oxochromen-3-yl)methylideneamino]pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 11533895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).