[3-[3-[2-amino-1-methyl-5-oxo-4-(4-propylsulfinyloxyphenyl)imidazol-4-yl]phenyl]-5-methoxyphenyl] methanesulfonate

C27H29N3O7S2 — CID 143463786

IUPAC[3-[3-[2-amino-1-methyl-5-oxo-4-(4-propylsulfinyloxyphenyl)imidazol-4-yl]phenyl]-5-methoxyphenyl] methanesulfonate
SMILESCCCS(=O)Oc1ccc(C2(c3cccc(-c4cc(OC)cc(OS(C)(=O)=O)c4)c3)N=C(N)N(C)C2=O)cc1
InChIInChI=1S/C27H29N3O7S2/c1-5-13-38(32)36-22-11-9-20(10-12-22)27(25(31)30(2)26(28)29-27)21-8-6-7-18(14-21)19-15-23(35-3)17-24(16-19)37-39(4,33)34/h6-12,14-17H,5,13H2,1-4H3,(H2,28,29)
InChIKeyZOIMBZDNYIKAOE-UHFFFAOYSA-N
MW571.68 g/mol
LogP3.18
Rot. Bonds10

About [3-[3-[2-amino-1-methyl-5-oxo-4-(4-propylsulfinyloxyphenyl)imidazol-4-yl]phenyl]-5-methoxyphenyl] methanesulfonate

[3-[3-[2-amino-1-methyl-5-oxo-4-(4-propylsulfinyloxyphenyl)imidazol-4-yl]phenyl]-5-methoxyphenyl] methanesulfonate (PubChem CID 143463786) has the molecular formula C27H29N3O7S2 and a molecular weight of 571.68 g/mol. Its IUPAC name is [3-[3-[2-amino-1-methyl-5-oxo-4-(4-propylsulfinyloxyphenyl)imidazol-4-yl]phenyl]-5-methoxyphenyl] methanesulfonate.

Molecular Properties

Compound Name[3-[3-[2-amino-1-methyl-5-oxo-4-(4-propylsulfinyloxyphenyl)imidazol-4-yl]phenyl]-5-methoxyphenyl] methanesulfonate
PubChem CID143463786
Molecular FormulaC27H29N3O7S2
Molecular Weight571.68 g/mol
Exact Mass571.14
IUPAC Name[3-[3-[2-amino-1-methyl-5-oxo-4-(4-propylsulfinyloxyphenyl)imidazol-4-yl]phenyl]-5-methoxyphenyl] methanesulfonate
SMILESCCCS(=O)Oc1ccc(C2(c3cccc(-c4cc(OC)cc(OS(C)(=O)=O)c4)c3)N=C(N)N(C)C2=O)cc1
InChIInChI=1S/C27H29N3O7S2/c1-5-13-38(32)36-22-11-9-20(10-12-22)27(25(31)30(2)26(28)29-27)21-8-6-7-18(14-21)19-15-23(35-3)17-24(16-19)37-39(4,33)34/h6-12,14-17H,5,13H2,1-4H3,(H2,28,29)
InChIKeyZOIMBZDNYIKAOE-UHFFFAOYSA-N
XLogP3.18
TPSA137.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.68
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[3-[3-[2-amino-4-(2,3-dihydro-1H-inden-5-yl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-methoxyphenyl] methanesulfonate
CID 87682520
[4-[(4S)-2-amino-1-methyl-5-oxo-4-(3-pyridin-3-ylphenyl)imidazol-4-yl]phenyl] methanesulfonate
CID 87682940
[4-[2-amino-4-[3-(5-methoxy-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate;hydrochloride
CID 87682247
2-amino-5-[3-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methoxyphenyl]phenyl]-3-methyl-5-phenylimidazol-4-one;hydrochloride
CID 87622032
[3-[3-[2-amino-1-methyl-5-oxo-4-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]-5-methoxyphenyl]methanesulfonate
CID 152762993
[3-[3-[2-amino-4-(4-methoxy-3-methylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl]-5-methoxyphenyl]methanesulfonic acid
CID 91533265
2-amino-5-(4-methoxyphenyl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one
CID 141128111
2-amino-5-[3-(3-methoxyphenyl)phenyl]-3-methyl-5-(4-methylphenyl)imidazol-4-one;trifluoromethanethiol
CID 143463779
2-amino-5-(3-bromophenyl)-5-(4-methoxyphenyl)-3-methylimidazol-4-one
CID 25063366
[4-[2-amino-4-[3-chloro-5-(2-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
CID 91452921
2-amino-5-[3-(2-hydroxy-5-methoxyphenyl)phenyl]-3-methyl-5-phenylimidazol-4-one
CID 16750245
[3-[2-amino-4-(4-fluoro-3-pyridin-3-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
CID 24991739

Frequently Asked Questions

What is the IUPAC name of [3-[3-[2-amino-1-methyl-5-oxo-4-(4-propylsulfinyloxyphenyl)imidazol-4-yl]phenyl]-5-methoxyphenyl] methanesulfonate?
The IUPAC name of [3-[3-[2-amino-1-methyl-5-oxo-4-(4-propylsulfinyloxyphenyl)imidazol-4-yl]phenyl]-5-methoxyphenyl] methanesulfonate (CID 143463786) is [3-[3-[2-amino-1-methyl-5-oxo-4-(4-propylsulfinyloxyphenyl)imidazol-4-yl]phenyl]-5-methoxyphenyl] methanesulfonate.
What is the SMILES notation for [3-[3-[2-amino-1-methyl-5-oxo-4-(4-propylsulfinyloxyphenyl)imidazol-4-yl]phenyl]-5-methoxyphenyl] methanesulfonate?
The canonical SMILES for [3-[3-[2-amino-1-methyl-5-oxo-4-(4-propylsulfinyloxyphenyl)imidazol-4-yl]phenyl]-5-methoxyphenyl] methanesulfonate is CCCS(=O)Oc1ccc(C2(c3cccc(-c4cc(OC)cc(OS(C)(=O)=O)c4)c3)N=C(N)N(C)C2=O)cc1.
What is the InChIKey of [3-[3-[2-amino-1-methyl-5-oxo-4-(4-propylsulfinyloxyphenyl)imidazol-4-yl]phenyl]-5-methoxyphenyl] methanesulfonate?
The InChIKey is ZOIMBZDNYIKAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O7S2/c1-5-13-38(32)36-22-11-9-20(10-12-22)27(25(31)30(2)26(28)29-27)21-8-6-7-18(14-21)19-15-23(35-3)17-24(16-19)37-39(4,33)34/h6-12,14-17H,5,13H2,1-4H3,(H2,28,29).
What are the key properties of [3-[3-[2-amino-1-methyl-5-oxo-4-(4-propylsulfinyloxyphenyl)imidazol-4-yl]phenyl]-5-methoxyphenyl] methanesulfonate?
[3-[3-[2-amino-1-methyl-5-oxo-4-(4-propylsulfinyloxyphenyl)imidazol-4-yl]phenyl]-5-methoxyphenyl] methanesulfonate has a molecular weight of 571.68 g/mol, XLogP of 3.18, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[2-amino-1-methyl-5-oxo-4-(4-propylsulfinyloxyphenyl)imidazol-4-yl]phenyl]-5-methoxyphenyl] methanesulfonate is sourced from PubChem (CID 143463786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).