1-tert-butyl-3-[4-[3-(4-methoxyphenyl)phenoxy]-1-oxidopyridin-1-ium-3-yl]sulfonylurea;1-tert-butyl-3-[[4-[3-(4-methoxyphenyl)phenoxy]-3-pyridinyl]sulfonyl]urea;methane

C47H54N6O11S2 — CID 158862085

IUPAC1-tert-butyl-3-[4-[3-(4-methoxyphenyl)phenoxy]-1-oxidopyridin-1-ium-3-yl]sulfonylurea;1-tert-butyl-3-[[4-[3-(4-methoxyphenyl)phenoxy]-3-pyridinyl]sulfonyl]urea;methane
SMILESC.COc1ccc(-c2cccc(Oc3cc[n+]([O-])cc3S(=O)(=O)NC(=O)NC(C)(C)C)c2)cc1.COc1ccc(-c2cccc(Oc3ccncc3S(=O)(=O)NC(=O)NC(C)(C)C)c2)cc1
InChIInChI=1S/C23H25N3O6S.C23H25N3O5S.CH4/c1-23(2,3)24-22(27)25-33(29,30)21-15-26(28)13-12-20(21)32-19-7-5-6-17(14-19)16-8-10-18(31-4)11-9-16;1-23(2,3)25-22(27)26-32(28,29)21-15-24-13-12-20(21)31-19-7-5-6-17(14-19)16-8-10-18(30-4)11-9-16;/h5-15H,1-4H3,(H2,24,25,27);5-15H,1-4H3,(H2,25,26,27);1H4
InChIKeyJATXZJAGACXOEG-UHFFFAOYSA-N
MW943.11 g/mol
LogP8.55
Rot. Bonds12

About 1-tert-butyl-3-[4-[3-(4-methoxyphenyl)phenoxy]-1-oxidopyridin-1-ium-3-yl]sulfonylurea;1-tert-butyl-3-[[4-[3-(4-methoxyphenyl)phenoxy]-3-pyridinyl]sulfonyl]urea;methane

1-tert-butyl-3-[4-[3-(4-methoxyphenyl)phenoxy]-1-oxidopyridin-1-ium-3-yl]sulfonylurea;1-tert-butyl-3-[[4-[3-(4-methoxyphenyl)phenoxy]-3-pyridinyl]sulfonyl]urea;methane (PubChem CID 158862085) has the molecular formula C47H54N6O11S2 and a molecular weight of 943.11 g/mol. Its IUPAC name is 1-tert-butyl-3-[4-[3-(4-methoxyphenyl)phenoxy]-1-oxidopyridin-1-ium-3-yl]sulfonylurea;1-tert-butyl-3-[[4-[3-(4-methoxyphenyl)phenoxy]-3-pyridinyl]sulfonyl]urea;methane.

Molecular Properties

Compound Name1-tert-butyl-3-[4-[3-(4-methoxyphenyl)phenoxy]-1-oxidopyridin-1-ium-3-yl]sulfonylurea;1-tert-butyl-3-[[4-[3-(4-methoxyphenyl)phenoxy]-3-pyridinyl]sulfonyl]urea;methane
PubChem CID158862085
Molecular FormulaC47H54N6O11S2
Molecular Weight943.11 g/mol
Exact Mass942.33
IUPAC Name1-tert-butyl-3-[4-[3-(4-methoxyphenyl)phenoxy]-1-oxidopyridin-1-ium-3-yl]sulfonylurea;1-tert-butyl-3-[[4-[3-(4-methoxyphenyl)phenoxy]-3-pyridinyl]sulfonyl]urea;methane
SMILESC.COc1ccc(-c2cccc(Oc3cc[n+]([O-])cc3S(=O)(=O)NC(=O)NC(C)(C)C)c2)cc1.COc1ccc(-c2cccc(Oc3ccncc3S(=O)(=O)NC(=O)NC(C)(C)C)c2)cc1
InChIInChI=1S/C23H25N3O6S.C23H25N3O5S.CH4/c1-23(2,3)24-22(27)25-33(29,30)21-15-26(28)13-12-20(21)32-19-7-5-6-17(14-19)16-8-10-18(31-4)11-9-16;1-23(2,3)25-22(27)26-32(28,29)21-15-24-13-12-20(21)31-19-7-5-6-17(14-19)16-8-10-18(30-4)11-9-16;/h5-15H,1-4H3,(H2,24,25,27);5-15H,1-4H3,(H2,25,26,27);1H4
InChIKeyJATXZJAGACXOEG-UHFFFAOYSA-N
XLogP8.55
TPSA227.29 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.11
LogP ≤ 58.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]-N-methylbenzamide
CID 71815220
3-(tert-butylcarbamoylsulfamoyl)-4-[3-[4-[[3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]anilino]methoxy]phenyl]phenoxy]-N,N-dimethylbenzamide
CID 123899749
4-[3-[2-(tert-butylcarbamoylsulfamoyl)-4-nitrophenoxy]phenyl]benzoic acid
CID 71815929
azetidin-3-ol;3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]benzoic acid;1-tert-butyl-3-[5-(3-hydroxyazetidine-1-carbonyl)-2-[3-(4-methoxyphenyl)phenoxy]phenyl]sulfonylurea;hydrochloride
CID 158189694
1-[5-bromo-2-[3-(4-methoxyphenyl)phenoxy]phenyl]sulfonyl-3-tert-butylurea;1-tert-butyl-3-[2-[3-(4-methoxyphenyl)phenoxy]-5-(2-methoxy-1,3-thiazol-4-yl)phenyl]sulfonylurea;methane;tributyl-(2-methoxy-1,3-thiazol-4-yl)stannane
CID 162063489
1-methoxy-3-[4-(4-methoxyphenyl)phenyl]benzene
CID 25138852
6-methoxyisoquinoline;6-methoxy-2-oxidoisoquinolin-2-ium;hydrochloride
CID 157171667
1-methoxy-4-[3-(3-methoxyphenyl)phenyl]benzene
CID 66934064
1-tert-butyl-3-(4-methoxyphenyl)urea
CID 6457975
1-(4-tert-butylphenyl)-3-[3-[6-(4-methoxyphenyl)pyrazin-2-yl]oxyphenyl]urea
CID 122183074
1-[3-[6-(4-methoxyphenyl)pyrazin-2-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 122183073
1-tert-butyl-3-[5-cyano-2-[3-[4-(difluoromethoxy)phenyl]phenoxy]phenyl]sulfanylurea
CID 155373228

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[4-[3-(4-methoxyphenyl)phenoxy]-1-oxidopyridin-1-ium-3-yl]sulfonylurea;1-tert-butyl-3-[[4-[3-(4-methoxyphenyl)phenoxy]-3-pyridinyl]sulfonyl]urea;methane?
The IUPAC name of 1-tert-butyl-3-[4-[3-(4-methoxyphenyl)phenoxy]-1-oxidopyridin-1-ium-3-yl]sulfonylurea;1-tert-butyl-3-[[4-[3-(4-methoxyphenyl)phenoxy]-3-pyridinyl]sulfonyl]urea;methane (CID 158862085) is 1-tert-butyl-3-[4-[3-(4-methoxyphenyl)phenoxy]-1-oxidopyridin-1-ium-3-yl]sulfonylurea;1-tert-butyl-3-[[4-[3-(4-methoxyphenyl)phenoxy]-3-pyridinyl]sulfonyl]urea;methane.
What is the SMILES notation for 1-tert-butyl-3-[4-[3-(4-methoxyphenyl)phenoxy]-1-oxidopyridin-1-ium-3-yl]sulfonylurea;1-tert-butyl-3-[[4-[3-(4-methoxyphenyl)phenoxy]-3-pyridinyl]sulfonyl]urea;methane?
The canonical SMILES for 1-tert-butyl-3-[4-[3-(4-methoxyphenyl)phenoxy]-1-oxidopyridin-1-ium-3-yl]sulfonylurea;1-tert-butyl-3-[[4-[3-(4-methoxyphenyl)phenoxy]-3-pyridinyl]sulfonyl]urea;methane is C.COc1ccc(-c2cccc(Oc3cc[n+]([O-])cc3S(=O)(=O)NC(=O)NC(C)(C)C)c2)cc1.COc1ccc(-c2cccc(Oc3ccncc3S(=O)(=O)NC(=O)NC(C)(C)C)c2)cc1.
What is the InChIKey of 1-tert-butyl-3-[4-[3-(4-methoxyphenyl)phenoxy]-1-oxidopyridin-1-ium-3-yl]sulfonylurea;1-tert-butyl-3-[[4-[3-(4-methoxyphenyl)phenoxy]-3-pyridinyl]sulfonyl]urea;methane?
The InChIKey is JATXZJAGACXOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6S.C23H25N3O5S.CH4/c1-23(2,3)24-22(27)25-33(29,30)21-15-26(28)13-12-20(21)32-19-7-5-6-17(14-19)16-8-10-18(31-4)11-9-16;1-23(2,3)25-22(27)26-32(28,29)21-15-24-13-12-20(21)31-19-7-5-6-17(14-19)16-8-10-18(30-4)11-9-16;/h5-15H,1-4H3,(H2,24,25,27);5-15H,1-4H3,(H2,25,26,27);1H4.
What are the key properties of 1-tert-butyl-3-[4-[3-(4-methoxyphenyl)phenoxy]-1-oxidopyridin-1-ium-3-yl]sulfonylurea;1-tert-butyl-3-[[4-[3-(4-methoxyphenyl)phenoxy]-3-pyridinyl]sulfonyl]urea;methane?
1-tert-butyl-3-[4-[3-(4-methoxyphenyl)phenoxy]-1-oxidopyridin-1-ium-3-yl]sulfonylurea;1-tert-butyl-3-[[4-[3-(4-methoxyphenyl)phenoxy]-3-pyridinyl]sulfonyl]urea;methane has a molecular weight of 943.11 g/mol, XLogP of 8.55, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[4-[3-(4-methoxyphenyl)phenoxy]-1-oxidopyridin-1-ium-3-yl]sulfonylurea;1-tert-butyl-3-[[4-[3-(4-methoxyphenyl)phenoxy]-3-pyridinyl]sulfonyl]urea;methane is sourced from PubChem (CID 158862085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).