tert-butyl 2-[4-[[2-butyl-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]benzimidazol-1-yl]methyl]phenyl]benzoate

C41H44N4O4S — CID 15181503

IUPACtert-butyl 2-[4-[[2-butyl-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]benzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCCc1nc2ccc(NS(=O)(=O)c3cccc4c(N(C)C)cccc34)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C41H44N4O4S/c1-7-8-19-39-42-35-25-24-30(43-50(47,48)38-18-12-15-32-33(38)16-11-17-36(32)44(5)6)26-37(35)45(39)27-28-20-22-29(23-21-28)31-13-9-10-14-34(31)40(46)49-41(2,3)4/h9-18,20-26,43H,7-8,19,27H2,1-6H3
InChIKeyXBYFNNUKLPXFEO-UHFFFAOYSA-N
MW688.89 g/mol
LogP9.07
Rot. Bonds11

About tert-butyl 2-[4-[[2-butyl-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]benzimidazol-1-yl]methyl]phenyl]benzoate

tert-butyl 2-[4-[[2-butyl-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]benzimidazol-1-yl]methyl]phenyl]benzoate (PubChem CID 15181503) has the molecular formula C41H44N4O4S and a molecular weight of 688.89 g/mol. Its IUPAC name is tert-butyl 2-[4-[[2-butyl-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]benzimidazol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[2-butyl-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]benzimidazol-1-yl]methyl]phenyl]benzoate
PubChem CID15181503
Molecular FormulaC41H44N4O4S
Molecular Weight688.89 g/mol
Exact Mass688.31
IUPAC Nametert-butyl 2-[4-[[2-butyl-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]benzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCCc1nc2ccc(NS(=O)(=O)c3cccc4c(N(C)C)cccc34)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C41H44N4O4S/c1-7-8-19-39-42-35-25-24-30(43-50(47,48)38-18-12-15-32-33(38)16-11-17-36(32)44(5)6)26-37(35)45(39)27-28-20-22-29(23-21-28)31-13-9-10-14-34(31)40(46)49-41(2,3)4/h9-18,20-26,43H,7-8,19,27H2,1-6H3
InChIKeyXBYFNNUKLPXFEO-UHFFFAOYSA-N
XLogP9.07
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.89
LogP ≤ 59.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[4-[[2-butyl-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]benzimidazol-1-yl]methyl]phenyl]benzoate with MolForge

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Related Compounds

tert-butyl 2-[4-[[2-butyl-6-[[2-(dimethylamino)acetyl]amino]benzimidazol-1-yl]methyl]phenyl]benzoate
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tert-butyl 2-[4-[(6-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoate
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tert-butyl 2-[4-[[6-[butanoyl(methyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate
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tert-butyl 2-[4-[[6-(1-adamantylcarbamoylamino)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate
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tert-butyl 2-[4-[[6-(2-anilinoethylcarbamoyl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572326
tert-butyl 2-[4-[[2-butyl-6-(oxan-2-ylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572533
2-butyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[2-butyl-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]benzimidazol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[4-[[2-butyl-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]benzimidazol-1-yl]methyl]phenyl]benzoate (CID 15181503) is tert-butyl 2-[4-[[2-butyl-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]benzimidazol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-[[2-butyl-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]benzimidazol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-[[2-butyl-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]benzimidazol-1-yl]methyl]phenyl]benzoate is CCCCc1nc2ccc(NS(=O)(=O)c3cccc4c(N(C)C)cccc34)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[4-[[2-butyl-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]benzimidazol-1-yl]methyl]phenyl]benzoate?
The InChIKey is XBYFNNUKLPXFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44N4O4S/c1-7-8-19-39-42-35-25-24-30(43-50(47,48)38-18-12-15-32-33(38)16-11-17-36(32)44(5)6)26-37(35)45(39)27-28-20-22-29(23-21-28)31-13-9-10-14-34(31)40(46)49-41(2,3)4/h9-18,20-26,43H,7-8,19,27H2,1-6H3.
What are the key properties of tert-butyl 2-[4-[[2-butyl-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]benzimidazol-1-yl]methyl]phenyl]benzoate?
tert-butyl 2-[4-[[2-butyl-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]benzimidazol-1-yl]methyl]phenyl]benzoate has a molecular weight of 688.89 g/mol, XLogP of 9.07, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[2-butyl-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]benzimidazol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 15181503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).