[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate

C29H27N3O6S — CID 24680106

IUPAC[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
SMILESCCn1c(COC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C29H27N3O6S/c1-5-32-24-15-14-20(39(35,36)31(3)4)16-23(24)30-25(32)17-37-29(34)22-13-9-12-21-26(33)18(2)27(38-28(21)22)19-10-7-6-8-11-19/h6-16H,5,17H2,1-4H3
InChIKeyIJZIRLARQDVAPU-UHFFFAOYSA-N
MW545.62 g/mol
LogP4.75
Rot. Bonds7

About [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate

[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate (PubChem CID 24680106) has the molecular formula C29H27N3O6S and a molecular weight of 545.62 g/mol. Its IUPAC name is [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate.

Molecular Properties

Compound Name[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
PubChem CID24680106
Molecular FormulaC29H27N3O6S
Molecular Weight545.62 g/mol
Exact Mass545.16
IUPAC Name[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
SMILESCCn1c(COC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C29H27N3O6S/c1-5-32-24-15-14-20(39(35,36)31(3)4)16-23(24)30-25(32)17-37-29(34)22-13-9-12-21-26(33)18(2)27(38-28(21)22)19-10-7-6-8-11-19/h6-16H,5,17H2,1-4H3
InChIKeyIJZIRLARQDVAPU-UHFFFAOYSA-N
XLogP4.75
TPSA111.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.62
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl pyridine-2-carboxylate
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[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 3-chloro-1-benzothiophene-2-carboxylate
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[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 3-(methanesulfonamido)benzoate
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[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 2-benzamidopropanoate
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2-methylprop-2-enyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
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Frequently Asked Questions

What is the IUPAC name of [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
The IUPAC name of [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate (CID 24680106) is [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate.
What is the SMILES notation for [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
The canonical SMILES for [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate is CCn1c(COC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
The InChIKey is IJZIRLARQDVAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O6S/c1-5-32-24-15-14-20(39(35,36)31(3)4)16-23(24)30-25(32)17-37-29(34)22-13-9-12-21-26(33)18(2)27(38-28(21)22)19-10-7-6-8-11-19/h6-16H,5,17H2,1-4H3.
What are the key properties of [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate?
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate has a molecular weight of 545.62 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate is sourced from PubChem (CID 24680106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).