1-(4-bromo-2-methoxy-5-methylphenyl)-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;N-[(4-methoxyphenyl)methyl]-1,2-oxazol-3-amine;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxy-5-methylphenyl)-2-oxoquinoline-6-sulfonate

C62H49Br2F5N6O13S2 — CID 163782764

IUPAC1-(4-bromo-2-methoxy-5-methylphenyl)-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;N-[(4-methoxyphenyl)methyl]-1,2-oxazol-3-amine;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxy-5-methylphenyl)-2-oxoquinoline-6-sulfonate
SMILESCOc1cc(Br)c(C)cc1-n1c(=O)ccc2cc(S(=O)(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc21.COc1ccc(CN(c2ccon2)S(=O)(=O)c2ccc3c(ccc(=O)n3-c3cc(C)c(Br)cc3OC)c2)cc1.COc1ccc(CNc2ccon2)cc1
InChIInChI=1S/C28H24BrN3O6S.C23H13BrF5NO5S.C11H12N2O2/c1-18-14-25(26(37-3)16-23(18)29)32-24-10-9-22(15-20(24)6-11-28(32)33)39(34,35)31(27-12-13-38-30-27)17-19-4-7-21(36-2)8-5-19;1-10-7-15(16(34-2)9-13(10)24)30-14-5-4-12(8-11(14)3-6-17(30)31)36(32,33)35-23-21(28)19(26)18(25)20(27)22(23)29;1-14-10-4-2-9(3-5-10)8-12-11-6-7-15-13-11/h4-16H,17H2,1-3H3;3-9H,1-2H3;2-7H,8H2,1H3,(H,12,13)
InChIKeyMPYZAMQEOXXANH-UHFFFAOYSA-N
MW1405.03 g/mol
LogP13.29
Rot. Bonds17

About 1-(4-bromo-2-methoxy-5-methylphenyl)-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;N-[(4-methoxyphenyl)methyl]-1,2-oxazol-3-amine;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxy-5-methylphenyl)-2-oxoquinoline-6-sulfonate

1-(4-bromo-2-methoxy-5-methylphenyl)-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;N-[(4-methoxyphenyl)methyl]-1,2-oxazol-3-amine;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxy-5-methylphenyl)-2-oxoquinoline-6-sulfonate (PubChem CID 163782764) has the molecular formula C62H49Br2F5N6O13S2 and a molecular weight of 1405.03 g/mol. Its IUPAC name is 1-(4-bromo-2-methoxy-5-methylphenyl)-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;N-[(4-methoxyphenyl)methyl]-1,2-oxazol-3-amine;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxy-5-methylphenyl)-2-oxoquinoline-6-sulfonate.

Molecular Properties

Compound Name1-(4-bromo-2-methoxy-5-methylphenyl)-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;N-[(4-methoxyphenyl)methyl]-1,2-oxazol-3-amine;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxy-5-methylphenyl)-2-oxoquinoline-6-sulfonate
PubChem CID163782764
Molecular FormulaC62H49Br2F5N6O13S2
Molecular Weight1405.03 g/mol
Exact Mass1402.11
IUPAC Name1-(4-bromo-2-methoxy-5-methylphenyl)-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;N-[(4-methoxyphenyl)methyl]-1,2-oxazol-3-amine;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxy-5-methylphenyl)-2-oxoquinoline-6-sulfonate
SMILESCOc1cc(Br)c(C)cc1-n1c(=O)ccc2cc(S(=O)(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc21.COc1ccc(CN(c2ccon2)S(=O)(=O)c2ccc3c(ccc(=O)n3-c3cc(C)c(Br)cc3OC)c2)cc1.COc1ccc(CNc2ccon2)cc1
InChIInChI=1S/C28H24BrN3O6S.C23H13BrF5NO5S.C11H12N2O2/c1-18-14-25(26(37-3)16-23(18)29)32-24-10-9-22(15-20(24)6-11-28(32)33)39(34,35)31(27-12-13-38-30-27)17-19-4-7-21(36-2)8-5-19;1-10-7-15(16(34-2)9-13(10)24)30-14-5-4-12(8-11(14)3-6-17(30)31)36(32,33)35-23-21(28)19(26)18(25)20(27)22(23)29;1-14-10-4-2-9(3-5-10)8-12-11-6-7-15-13-11/h4-16H,17H2,1-3H3;3-9H,1-2H3;2-7H,8H2,1H3,(H,12,13)
InChIKeyMPYZAMQEOXXANH-UHFFFAOYSA-N
XLogP13.29
TPSA225.76 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001405.03
LogP ≤ 513.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 1-(4-bromo-2-methoxy-5-methylphenyl)-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;N-[(4-methoxyphenyl)methyl]-1,2-oxazol-3-amine;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxy-5-methylphenyl)-2-oxoquinoline-6-sulfonate 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-[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
1-(4-bromo-5-chloro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-N-pyridazin-3-ylquinoline-6-sulfonamide;1-[5-chloro-2-methoxy-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-[(4-methoxyphenyl)methyl]-2-oxo-N-pyridazin-3-ylquinoline-6-sulfonamide;N-[(4-methoxyphenyl)methyl]pyridazin-3-amine;6-methyl-2-[(2S)-2-methylcyclopropyl]-1,3,6,2-dioxazaborocane-4,8-dione;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-chloro-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate
CID 163895457
1-[4-bromo-2-(1-cyanoethoxy)-5-fluorophenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;1-[4-bromo-2-(1-cyanoethoxy)-5-fluorophenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;trifluoromethanesulfonic acid
CID 160828642
1-(4-bromo-2-methoxyphenyl)-7-fluoro-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
CID 162497848
1-(4-bromo-2-methoxyphenyl)-6-(1,2-oxazol-3-ylmethylsulfonyl)quinolin-2-one;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate
CID 158857531
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;1-[5-fluoro-2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;1-[5-fluoro-2-methoxy-4-(2,2,2-trifluoro-1-phenoxycarbothioyloxyethyl)phenyl]-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
CID 160833262
CID 159606051
CID 159606051
1-(4-bromo-2-methoxy-5-methylphenyl)-N-methylphosphanyl-2-oxo-N-pyrimidin-2-ylquinoline-6-sulfonamide
CID 167222212
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-(4-cyclobutyl-5-fluoro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-N-pyridazin-3-ylquinoline-6-sulfonamide
CID 162497925

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methoxy-5-methylphenyl)-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;N-[(4-methoxyphenyl)methyl]-1,2-oxazol-3-amine;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxy-5-methylphenyl)-2-oxoquinoline-6-sulfonate?
The IUPAC name of 1-(4-bromo-2-methoxy-5-methylphenyl)-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;N-[(4-methoxyphenyl)methyl]-1,2-oxazol-3-amine;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxy-5-methylphenyl)-2-oxoquinoline-6-sulfonate (CID 163782764) is 1-(4-bromo-2-methoxy-5-methylphenyl)-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;N-[(4-methoxyphenyl)methyl]-1,2-oxazol-3-amine;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxy-5-methylphenyl)-2-oxoquinoline-6-sulfonate.
What is the SMILES notation for 1-(4-bromo-2-methoxy-5-methylphenyl)-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;N-[(4-methoxyphenyl)methyl]-1,2-oxazol-3-amine;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxy-5-methylphenyl)-2-oxoquinoline-6-sulfonate?
The canonical SMILES for 1-(4-bromo-2-methoxy-5-methylphenyl)-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;N-[(4-methoxyphenyl)methyl]-1,2-oxazol-3-amine;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxy-5-methylphenyl)-2-oxoquinoline-6-sulfonate is COc1cc(Br)c(C)cc1-n1c(=O)ccc2cc(S(=O)(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc21.COc1ccc(CN(c2ccon2)S(=O)(=O)c2ccc3c(ccc(=O)n3-c3cc(C)c(Br)cc3OC)c2)cc1.COc1ccc(CNc2ccon2)cc1.
What is the InChIKey of 1-(4-bromo-2-methoxy-5-methylphenyl)-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;N-[(4-methoxyphenyl)methyl]-1,2-oxazol-3-amine;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxy-5-methylphenyl)-2-oxoquinoline-6-sulfonate?
The InChIKey is MPYZAMQEOXXANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrN3O6S.C23H13BrF5NO5S.C11H12N2O2/c1-18-14-25(26(37-3)16-23(18)29)32-24-10-9-22(15-20(24)6-11-28(32)33)39(34,35)31(27-12-13-38-30-27)17-19-4-7-21(36-2)8-5-19;1-10-7-15(16(34-2)9-13(10)24)30-14-5-4-12(8-11(14)3-6-17(30)31)36(32,33)35-23-21(28)19(26)18(25)20(27)22(23)29;1-14-10-4-2-9(3-5-10)8-12-11-6-7-15-13-11/h4-16H,17H2,1-3H3;3-9H,1-2H3;2-7H,8H2,1H3,(H,12,13).
What are the key properties of 1-(4-bromo-2-methoxy-5-methylphenyl)-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;N-[(4-methoxyphenyl)methyl]-1,2-oxazol-3-amine;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxy-5-methylphenyl)-2-oxoquinoline-6-sulfonate?
1-(4-bromo-2-methoxy-5-methylphenyl)-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;N-[(4-methoxyphenyl)methyl]-1,2-oxazol-3-amine;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxy-5-methylphenyl)-2-oxoquinoline-6-sulfonate has a molecular weight of 1405.03 g/mol, XLogP of 13.29, 17 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methoxy-5-methylphenyl)-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;N-[(4-methoxyphenyl)methyl]-1,2-oxazol-3-amine;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxy-5-methylphenyl)-2-oxoquinoline-6-sulfonate is sourced from PubChem (CID 163782764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).