5-[(6-chloro-4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]-2-fluorobenzenesulfonamide

C21H15ClFN3O5S — CID 89288064

IUPAC5-[(6-chloro-4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]-2-fluorobenzenesulfonamide
SMILESCc1c(Cc2ccc(F)c(S(N)(=O)=O)c2)c(=O)oc2cc(Oc3ncccn3)c(Cl)cc12
InChIInChI=1S/C21H15ClFN3O5S/c1-11-13-9-15(22)18(31-21-25-5-2-6-26-21)10-17(13)30-20(27)14(11)7-12-3-4-16(23)19(8-12)32(24,28)29/h2-6,8-10H,7H2,1H3,(H2,24,28,29)
InChIKeyZMTRWNRSDYBQSF-UHFFFAOYSA-N
MW475.89 g/mol
LogP3.71
Rot. Bonds5

About 5-[(6-chloro-4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]-2-fluorobenzenesulfonamide

5-[(6-chloro-4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]-2-fluorobenzenesulfonamide (PubChem CID 89288064) has the molecular formula C21H15ClFN3O5S and a molecular weight of 475.89 g/mol. Its IUPAC name is 5-[(6-chloro-4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name5-[(6-chloro-4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]-2-fluorobenzenesulfonamide
PubChem CID89288064
Molecular FormulaC21H15ClFN3O5S
Molecular Weight475.89 g/mol
Exact Mass475.04
IUPAC Name5-[(6-chloro-4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]-2-fluorobenzenesulfonamide
SMILESCc1c(Cc2ccc(F)c(S(N)(=O)=O)c2)c(=O)oc2cc(Oc3ncccn3)c(Cl)cc12
InChIInChI=1S/C21H15ClFN3O5S/c1-11-13-9-15(22)18(31-21-25-5-2-6-26-21)10-17(13)30-20(27)14(11)7-12-3-4-16(23)19(8-12)32(24,28)29/h2-6,8-10H,7H2,1H3,(H2,24,28,29)
InChIKeyZMTRWNRSDYBQSF-UHFFFAOYSA-N
XLogP3.71
TPSA125.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.89
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-chloro-4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]-2-fluorobenzenesulfonamide?
The IUPAC name of 5-[(6-chloro-4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]-2-fluorobenzenesulfonamide (CID 89288064) is 5-[(6-chloro-4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for 5-[(6-chloro-4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for 5-[(6-chloro-4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]-2-fluorobenzenesulfonamide is Cc1c(Cc2ccc(F)c(S(N)(=O)=O)c2)c(=O)oc2cc(Oc3ncccn3)c(Cl)cc12.
What is the InChIKey of 5-[(6-chloro-4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]-2-fluorobenzenesulfonamide?
The InChIKey is ZMTRWNRSDYBQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN3O5S/c1-11-13-9-15(22)18(31-21-25-5-2-6-26-21)10-17(13)30-20(27)14(11)7-12-3-4-16(23)19(8-12)32(24,28)29/h2-6,8-10H,7H2,1H3,(H2,24,28,29).
What are the key properties of 5-[(6-chloro-4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]-2-fluorobenzenesulfonamide?
5-[(6-chloro-4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]-2-fluorobenzenesulfonamide has a molecular weight of 475.89 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-chloro-4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 89288064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).