4-[[2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]phenyl]-6-methylbenzimidazol-1-yl]methyl]benzoic acid

C32H29N3O5S — CID 162433849

IUPAC4-[[2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]phenyl]-6-methylbenzimidazol-1-yl]methyl]benzoic acid
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4n3Cc3ccc(C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C32H29N3O5S/c1-3-41(39,40)27-15-7-22(8-16-27)19-30(36)33-26-13-11-24(12-14-26)31-34-28-17-4-21(2)18-29(28)35(31)20-23-5-9-25(10-6-23)32(37)38/h4-18H,3,19-20H2,1-2H3,(H,33,36)(H,37,38)
InChIKeyOAZSLNZNDFSEBL-UHFFFAOYSA-N
MW567.67 g/mol
LogP5.73
Rot. Bonds9

About 4-[[2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]phenyl]-6-methylbenzimidazol-1-yl]methyl]benzoic acid

4-[[2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]phenyl]-6-methylbenzimidazol-1-yl]methyl]benzoic acid (PubChem CID 162433849) has the molecular formula C32H29N3O5S and a molecular weight of 567.67 g/mol. Its IUPAC name is 4-[[2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]phenyl]-6-methylbenzimidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]phenyl]-6-methylbenzimidazol-1-yl]methyl]benzoic acid
PubChem CID162433849
Molecular FormulaC32H29N3O5S
Molecular Weight567.67 g/mol
Exact Mass567.18
IUPAC Name4-[[2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]phenyl]-6-methylbenzimidazol-1-yl]methyl]benzoic acid
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4n3Cc3ccc(C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C32H29N3O5S/c1-3-41(39,40)27-15-7-22(8-16-27)19-30(36)33-26-13-11-24(12-14-26)31-34-28-17-4-21(2)18-29(28)35(31)20-23-5-9-25(10-6-23)32(37)38/h4-18H,3,19-20H2,1-2H3,(H,33,36)(H,37,38)
InChIKeyOAZSLNZNDFSEBL-UHFFFAOYSA-N
XLogP5.73
TPSA118.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.67
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]phenyl]-6-methylbenzimidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]phenyl]-6-methylbenzimidazol-1-yl]methyl]benzoic acid (CID 162433849) is 4-[[2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]phenyl]-6-methylbenzimidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]phenyl]-6-methylbenzimidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]phenyl]-6-methylbenzimidazol-1-yl]methyl]benzoic acid is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4n3Cc3ccc(C(=O)O)cc3)cc2)cc1.
What is the InChIKey of 4-[[2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]phenyl]-6-methylbenzimidazol-1-yl]methyl]benzoic acid?
The InChIKey is OAZSLNZNDFSEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O5S/c1-3-41(39,40)27-15-7-22(8-16-27)19-30(36)33-26-13-11-24(12-14-26)31-34-28-17-4-21(2)18-29(28)35(31)20-23-5-9-25(10-6-23)32(37)38/h4-18H,3,19-20H2,1-2H3,(H,33,36)(H,37,38).
What are the key properties of 4-[[2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]phenyl]-6-methylbenzimidazol-1-yl]methyl]benzoic acid?
4-[[2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]phenyl]-6-methylbenzimidazol-1-yl]methyl]benzoic acid has a molecular weight of 567.67 g/mol, XLogP of 5.73, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]phenyl]-6-methylbenzimidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 162433849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).