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'}

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

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Related Compounds

1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-N-pyrimidin-2-ylquinoline-6-sulfonamide;N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-fluoro-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate
CID 163906250
1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-(4,6-dimethyl-2-pyridinyl)-2-oxoquinoline-6-sulfonamide
CID 118864927
1-[4-(4-chloro-3-methylphenyl)-2-methoxyphenyl]-N-(5-fluoro-2-pyridinyl)-2-oxoquinoline-6-sulfonamide
CID 86344331
1-[4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]-6-(pyrazin-2-ylmethylsulfonyl)quinolin-2-one;phosphane
CID 159025210
1-(4-cyclobutyl-5-fluoro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-N-pyridazin-3-ylquinoline-6-sulfonamide
CID 162497925
1-(4-cyclobutyl-5-fluoro-2-methoxyphenyl)-N-(1,3-oxazol-2-yl)-2-oxoquinoline-6-sulfonamide
CID 162497958
CID 159606051
CID 159606051
1-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-6-(pyrimidin-4-ylmethylsulfonyl)quinolin-2-one
CID 160548159
1-[5-fluoro-2-methoxy-4-(3,3,3-trifluoropropyl)phenyl]-6-(pyridazin-3-ylmethylsulfonyl)quinolin-2-one
CID 158717289
6-benzylsulfanyl-1-(4-bromo-2-methoxy-5-methylphenyl)quinolin-2-one;1-bromo-4-iodo-5-methoxy-2-methylbenzene;ethyl (E)-3-(2-amino-5-benzylsulfanylphenyl)prop-2-enoate;ethyl (E)-3-[5-benzylsulfanyl-2-(4-bromo-2-methoxy-5-methylanilino)phenyl]prop-2-enoate;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxy-5-methylphenyl)-2-oxoquinoline-6-sulfonate
CID 163968641
1-[5-fluoro-2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
CID 129276842
1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;bromozinc(1+);cyclobutane;1-(4-cyclobutyl-5-fluoro-2-methoxyphenyl)-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
CID 163731656

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).