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

C26H26N2O6S — CID 90293416

IUPAC2-[3-tert-butyl-2-[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)c3ccccc32)cc1
InChIInChI=1S/C26H26N2O6S/c1-26(2,3)20-9-7-8-17(16-23(29)30)24(20)27-21-10-5-6-11-22(21)28(25(27)31)35(32,33)19-14-12-18(34-4)13-15-19/h5-15H,16H2,1-4H3,(H,29,30)
InChIKeyISZLZCSZVAPDEN-UHFFFAOYSA-N
MW494.57 g/mol
LogP3.96
Rot. Bonds6

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

2-[3-tert-butyl-2-[3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]phenyl]acetic acid (PubChem CID 90293416) has the molecular formula C26H26N2O6S and a molecular weight of 494.57 g/mol. Its IUPAC name is 2-[3-tert-butyl-2-[3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-tert-butyl-2-[3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]phenyl]acetic acid
PubChem CID90293416
Molecular FormulaC26H26N2O6S
Molecular Weight494.57 g/mol
Exact Mass494.15
IUPAC Name2-[3-tert-butyl-2-[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)c3ccccc32)cc1
InChIInChI=1S/C26H26N2O6S/c1-26(2,3)20-9-7-8-17(16-23(29)30)24(20)27-21-10-5-6-11-22(21)28(25(27)31)35(32,33)19-14-12-18(34-4)13-15-19/h5-15H,16H2,1-4H3,(H,29,30)
InChIKeyISZLZCSZVAPDEN-UHFFFAOYSA-N
XLogP3.96
TPSA107.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-tert-butyl-2-[6-cyano-3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]phenyl]acetic acid
CID 66755012
N-[(2S)-butan-2-yl]-2-[3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]acetamide
CID 7296813
2-(3-tert-butyl-2-methoxyphenyl)acetic acid
CID 21199434
1-(4-fluorophenyl)sulfonyl-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one
CID 42792986
2-[6-chloro-3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]-N-[2-(dimethylamino)ethyl]-2-phenylbutanamide
CID 91540401
2-[6-chloro-3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]-N,N-dimethyl-2-phenylacetamide
CID 66755284
2-[1-[(3R,4R)-1-(4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid
CID 90444614
methyl 2-[1-(4-methoxyphenyl)sulfonylindol-3-yl]acetate
CID 598937
1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-(4-nitrophenyl)sulfonylbenzimidazol-2-one
CID 42792998
ethyl 4-(4-methoxyphenyl)sulfonylpyrazolo[1,5-a]benzimidazole-3-carboxylate
CID 166175673
2-[2-(2-methoxypropan-2-yl)phenyl]acetic acid
CID 117111517
2-[2-[(4-methoxyphenyl)methyl]phenyl]acetic acid
CID 12743493

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-2-[3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]phenyl]acetic acid?
The IUPAC name of 2-[3-tert-butyl-2-[3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]phenyl]acetic acid (CID 90293416) is 2-[3-tert-butyl-2-[3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-tert-butyl-2-[3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]phenyl]acetic acid?
The canonical SMILES for 2-[3-tert-butyl-2-[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)c3ccccc32)cc1.
What is the InChIKey of 2-[3-tert-butyl-2-[3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]phenyl]acetic acid?
The InChIKey is ISZLZCSZVAPDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O6S/c1-26(2,3)20-9-7-8-17(16-23(29)30)24(20)27-21-10-5-6-11-22(21)28(25(27)31)35(32,33)19-14-12-18(34-4)13-15-19/h5-15H,16H2,1-4H3,(H,29,30).
What are the key properties of 2-[3-tert-butyl-2-[3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]phenyl]acetic acid?
2-[3-tert-butyl-2-[3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]phenyl]acetic acid has a molecular weight of 494.57 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-2-[3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]phenyl]acetic acid is sourced from PubChem (CID 90293416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).