2-[3-tert-butyl-2-[6-cyano-3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]phenyl]acetic acid

C27H25N3O6S — CID 66755012

IUPAC2-[3-tert-butyl-2-[6-cyano-3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]phenyl]acetic acid
SMILESCOc1ccc(S(=O)(=O)n2c(=O)n(-c3c(CC(=O)O)cccc3C(C)(C)C)c3cc(C#N)ccc32)cc1
InChIInChI=1S/C27H25N3O6S/c1-27(2,3)21-7-5-6-18(15-24(31)32)25(21)29-23-14-17(16-28)8-13-22(23)30(26(29)33)37(34,35)20-11-9-19(36-4)10-12-20/h5-14H,15H2,1-4H3,(H,31,32)
InChIKeyMKWMYOYOIYRTOJ-UHFFFAOYSA-N
MW519.58 g/mol
LogP3.83
Rot. Bonds6

About 2-[3-tert-butyl-2-[6-cyano-3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]phenyl]acetic acid

2-[3-tert-butyl-2-[6-cyano-3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]phenyl]acetic acid (PubChem CID 66755012) has the molecular formula C27H25N3O6S and a molecular weight of 519.58 g/mol. Its IUPAC name is 2-[3-tert-butyl-2-[6-cyano-3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-tert-butyl-2-[6-cyano-3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]phenyl]acetic acid
PubChem CID66755012
Molecular FormulaC27H25N3O6S
Molecular Weight519.58 g/mol
Exact Mass519.15
IUPAC Name2-[3-tert-butyl-2-[6-cyano-3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]phenyl]acetic acid
SMILESCOc1ccc(S(=O)(=O)n2c(=O)n(-c3c(CC(=O)O)cccc3C(C)(C)C)c3cc(C#N)ccc32)cc1
InChIInChI=1S/C27H25N3O6S/c1-27(2,3)21-7-5-6-18(15-24(31)32)25(21)29-23-14-17(16-28)8-13-22(23)30(26(29)33)37(34,35)20-11-9-19(36-4)10-12-20/h5-14H,15H2,1-4H3,(H,31,32)
InChIKeyMKWMYOYOIYRTOJ-UHFFFAOYSA-N
XLogP3.83
TPSA131.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.58
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-2-[6-cyano-3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]phenyl]acetic acid?
The IUPAC name of 2-[3-tert-butyl-2-[6-cyano-3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]phenyl]acetic acid (CID 66755012) is 2-[3-tert-butyl-2-[6-cyano-3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-tert-butyl-2-[6-cyano-3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]phenyl]acetic acid?
The canonical SMILES for 2-[3-tert-butyl-2-[6-cyano-3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]phenyl]acetic acid is COc1ccc(S(=O)(=O)n2c(=O)n(-c3c(CC(=O)O)cccc3C(C)(C)C)c3cc(C#N)ccc32)cc1.
What is the InChIKey of 2-[3-tert-butyl-2-[6-cyano-3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]phenyl]acetic acid?
The InChIKey is MKWMYOYOIYRTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O6S/c1-27(2,3)21-7-5-6-18(15-24(31)32)25(21)29-23-14-17(16-28)8-13-22(23)30(26(29)33)37(34,35)20-11-9-19(36-4)10-12-20/h5-14H,15H2,1-4H3,(H,31,32).
What are the key properties of 2-[3-tert-butyl-2-[6-cyano-3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]phenyl]acetic acid?
2-[3-tert-butyl-2-[6-cyano-3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]phenyl]acetic acid has a molecular weight of 519.58 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-2-[6-cyano-3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]phenyl]acetic acid is sourced from PubChem (CID 66755012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).