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

C33H31N3O5S — CID 162433892

IUPACmethyl 4-[[2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]phenyl]-6-methylbenzimidazol-1-yl]methyl]benzoate
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4n3Cc3ccc(C(=O)OC)cc3)cc2)cc1
InChIInChI=1S/C33H31N3O5S/c1-4-42(39,40)28-16-8-23(9-17-28)20-31(37)34-27-14-12-25(13-15-27)32-35-29-18-5-22(2)19-30(29)36(32)21-24-6-10-26(11-7-24)33(38)41-3/h5-19H,4,20-21H2,1-3H3,(H,34,37)
InChIKeyZAOWVQAEWXXGEN-UHFFFAOYSA-N
MW581.69 g/mol
LogP5.82
Rot. Bonds9

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

methyl 4-[[2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]phenyl]-6-methylbenzimidazol-1-yl]methyl]benzoate (PubChem CID 162433892) has the molecular formula C33H31N3O5S and a molecular weight of 581.69 g/mol. Its IUPAC name is methyl 4-[[2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]phenyl]-6-methylbenzimidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]phenyl]-6-methylbenzimidazol-1-yl]methyl]benzoate
PubChem CID162433892
Molecular FormulaC33H31N3O5S
Molecular Weight581.69 g/mol
Exact Mass581.20
IUPAC Namemethyl 4-[[2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]phenyl]-6-methylbenzimidazol-1-yl]methyl]benzoate
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4n3Cc3ccc(C(=O)OC)cc3)cc2)cc1
InChIInChI=1S/C33H31N3O5S/c1-4-42(39,40)28-16-8-23(9-17-28)20-31(37)34-27-14-12-25(13-15-27)32-35-29-18-5-22(2)19-30(29)36(32)21-24-6-10-26(11-7-24)33(38)41-3/h5-19H,4,20-21H2,1-3H3,(H,34,37)
InChIKeyZAOWVQAEWXXGEN-UHFFFAOYSA-N
XLogP5.82
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.69
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]phenyl]-6-methylbenzimidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]phenyl]-6-methylbenzimidazol-1-yl]methyl]benzoate (CID 162433892) is methyl 4-[[2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]phenyl]-6-methylbenzimidazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]phenyl]-6-methylbenzimidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]phenyl]-6-methylbenzimidazol-1-yl]methyl]benzoate is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4n3Cc3ccc(C(=O)OC)cc3)cc2)cc1.
What is the InChIKey of methyl 4-[[2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]phenyl]-6-methylbenzimidazol-1-yl]methyl]benzoate?
The InChIKey is ZAOWVQAEWXXGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O5S/c1-4-42(39,40)28-16-8-23(9-17-28)20-31(37)34-27-14-12-25(13-15-27)32-35-29-18-5-22(2)19-30(29)36(32)21-24-6-10-26(11-7-24)33(38)41-3/h5-19H,4,20-21H2,1-3H3,(H,34,37).
What are the key properties of methyl 4-[[2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]phenyl]-6-methylbenzimidazol-1-yl]methyl]benzoate?
methyl 4-[[2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]phenyl]-6-methylbenzimidazol-1-yl]methyl]benzoate has a molecular weight of 581.69 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]phenyl]-6-methylbenzimidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 162433892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).