1-(4-bromo-2-methoxy-5-methylphenyl)-N-methylphosphanyl-2-oxo-N-pyrimidin-2-ylquinoline-6-sulfonamide

C22H20BrN4O4PS — CID 167222212

IUPAC1-(4-bromo-2-methoxy-5-methylphenyl)-N-methylphosphanyl-2-oxo-N-pyrimidin-2-ylquinoline-6-sulfonamide
SMILESCOc1cc(Br)c(C)cc1-n1c(=O)ccc2cc(S(=O)(=O)N(PC)c3ncccn3)ccc21
InChIInChI=1S/C22H20BrN4O4PS/c1-14-11-19(20(31-2)13-17(14)23)26-18-7-6-16(12-15(18)5-8-21(26)28)33(29,30)27(32-3)22-24-9-4-10-25-22/h4-13,32H,1-3H3
InChIKeyHJLDDBVQLYPDJQ-UHFFFAOYSA-N
MW547.37 g/mol
LogP4.28
Rot. Bonds6

About 1-(4-bromo-2-methoxy-5-methylphenyl)-N-methylphosphanyl-2-oxo-N-pyrimidin-2-ylquinoline-6-sulfonamide

1-(4-bromo-2-methoxy-5-methylphenyl)-N-methylphosphanyl-2-oxo-N-pyrimidin-2-ylquinoline-6-sulfonamide (PubChem CID 167222212) has the molecular formula C22H20BrN4O4PS and a molecular weight of 547.37 g/mol. Its IUPAC name is 1-(4-bromo-2-methoxy-5-methylphenyl)-N-methylphosphanyl-2-oxo-N-pyrimidin-2-ylquinoline-6-sulfonamide.

Molecular Properties

Compound Name1-(4-bromo-2-methoxy-5-methylphenyl)-N-methylphosphanyl-2-oxo-N-pyrimidin-2-ylquinoline-6-sulfonamide
PubChem CID167222212
Molecular FormulaC22H20BrN4O4PS
Molecular Weight547.37 g/mol
Exact Mass546.01
IUPAC Name1-(4-bromo-2-methoxy-5-methylphenyl)-N-methylphosphanyl-2-oxo-N-pyrimidin-2-ylquinoline-6-sulfonamide
SMILESCOc1cc(Br)c(C)cc1-n1c(=O)ccc2cc(S(=O)(=O)N(PC)c3ncccn3)ccc21
InChIInChI=1S/C22H20BrN4O4PS/c1-14-11-19(20(31-2)13-17(14)23)26-18-7-6-16(12-15(18)5-8-21(26)28)33(29,30)27(32-3)22-24-9-4-10-25-22/h4-13,32H,1-3H3
InChIKeyHJLDDBVQLYPDJQ-UHFFFAOYSA-N
XLogP4.28
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.37
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methoxy-5-methylphenyl)-N-methylphosphanyl-2-oxo-N-pyrimidin-2-ylquinoline-6-sulfonamide?
The IUPAC name of 1-(4-bromo-2-methoxy-5-methylphenyl)-N-methylphosphanyl-2-oxo-N-pyrimidin-2-ylquinoline-6-sulfonamide (CID 167222212) is 1-(4-bromo-2-methoxy-5-methylphenyl)-N-methylphosphanyl-2-oxo-N-pyrimidin-2-ylquinoline-6-sulfonamide.
What is the SMILES notation for 1-(4-bromo-2-methoxy-5-methylphenyl)-N-methylphosphanyl-2-oxo-N-pyrimidin-2-ylquinoline-6-sulfonamide?
The canonical SMILES for 1-(4-bromo-2-methoxy-5-methylphenyl)-N-methylphosphanyl-2-oxo-N-pyrimidin-2-ylquinoline-6-sulfonamide is COc1cc(Br)c(C)cc1-n1c(=O)ccc2cc(S(=O)(=O)N(PC)c3ncccn3)ccc21.
What is the InChIKey of 1-(4-bromo-2-methoxy-5-methylphenyl)-N-methylphosphanyl-2-oxo-N-pyrimidin-2-ylquinoline-6-sulfonamide?
The InChIKey is HJLDDBVQLYPDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN4O4PS/c1-14-11-19(20(31-2)13-17(14)23)26-18-7-6-16(12-15(18)5-8-21(26)28)33(29,30)27(32-3)22-24-9-4-10-25-22/h4-13,32H,1-3H3.
What are the key properties of 1-(4-bromo-2-methoxy-5-methylphenyl)-N-methylphosphanyl-2-oxo-N-pyrimidin-2-ylquinoline-6-sulfonamide?
1-(4-bromo-2-methoxy-5-methylphenyl)-N-methylphosphanyl-2-oxo-N-pyrimidin-2-ylquinoline-6-sulfonamide has a molecular weight of 547.37 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methoxy-5-methylphenyl)-N-methylphosphanyl-2-oxo-N-pyrimidin-2-ylquinoline-6-sulfonamide is sourced from PubChem (CID 167222212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).