tert-butyl 2-[4-[[2-butyl-6-[(6,7-dimethoxynaphthalen-2-yl)sulfonylmethylamino]benzimidazol-1-yl]methyl]phenyl]benzoate

C42H45N3O6S — CID 21479207

IUPACtert-butyl 2-[4-[[2-butyl-6-[(6,7-dimethoxynaphthalen-2-yl)sulfonylmethylamino]benzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCCc1nc2ccc(NCS(=O)(=O)c3ccc4cc(OC)c(OC)cc4c3)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C42H45N3O6S/c1-7-8-13-40-44-36-21-19-32(43-27-52(47,48)33-20-18-30-23-38(49-5)39(50-6)24-31(30)22-33)25-37(36)45(40)26-28-14-16-29(17-15-28)34-11-9-10-12-35(34)41(46)51-42(2,3)4/h9-12,14-25,43H,7-8,13,26-27H2,1-6H3
InChIKeyMPXHNVTZBVBBPF-UHFFFAOYSA-N
MW719.90 g/mol
LogP9.06
Rot. Bonds13

About tert-butyl 2-[4-[[2-butyl-6-[(6,7-dimethoxynaphthalen-2-yl)sulfonylmethylamino]benzimidazol-1-yl]methyl]phenyl]benzoate

tert-butyl 2-[4-[[2-butyl-6-[(6,7-dimethoxynaphthalen-2-yl)sulfonylmethylamino]benzimidazol-1-yl]methyl]phenyl]benzoate (PubChem CID 21479207) has the molecular formula C42H45N3O6S and a molecular weight of 719.90 g/mol. Its IUPAC name is tert-butyl 2-[4-[[2-butyl-6-[(6,7-dimethoxynaphthalen-2-yl)sulfonylmethylamino]benzimidazol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[2-butyl-6-[(6,7-dimethoxynaphthalen-2-yl)sulfonylmethylamino]benzimidazol-1-yl]methyl]phenyl]benzoate
PubChem CID21479207
Molecular FormulaC42H45N3O6S
Molecular Weight719.90 g/mol
Exact Mass719.30
IUPAC Nametert-butyl 2-[4-[[2-butyl-6-[(6,7-dimethoxynaphthalen-2-yl)sulfonylmethylamino]benzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCCc1nc2ccc(NCS(=O)(=O)c3ccc4cc(OC)c(OC)cc4c3)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C42H45N3O6S/c1-7-8-13-40-44-36-21-19-32(43-27-52(47,48)33-20-18-30-23-38(49-5)39(50-6)24-31(30)22-33)25-37(36)45(40)26-28-14-16-29(17-15-28)34-11-9-10-12-35(34)41(46)51-42(2,3)4/h9-12,14-25,43H,7-8,13,26-27H2,1-6H3
InChIKeyMPXHNVTZBVBBPF-UHFFFAOYSA-N
XLogP9.06
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.90
LogP ≤ 59.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[4-[[2-butyl-6-[(6,7-dimethoxynaphthalen-2-yl)sulfonylmethylamino]benzimidazol-1-yl]methyl]phenyl]benzoate with MolForge

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Related Compounds

2-[4-[[2-butyl-6-[(4-methylphenyl)sulfonylmethylamino]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 21479243
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CID 67572396
tert-butyl 2-[4-[[2-butyl-6-[(4-methoxyphenyl)sulfonyl-pentylamino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 15661922
tert-butyl 2-[4-[[2-butyl-6-[[2-(dimethylamino)acetyl]amino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572512
tert-butyl 2-[4-[(6-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoate
CID 10389303
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CID 67572787
tert-butyl 2-[4-[[2-butyl-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]benzimidazol-1-yl]methyl]phenyl]benzoate
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tert-butyl 2-[4-[[6-[butanoyl(methyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572249
tert-butyl 2-[4-[[2-butyl-6-[methylsulfonyl(2-phenylethyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 15181505
tert-butyl 2-[4-[(2-butyl-7-methoxybenzimidazol-1-yl)methyl]phenyl]benzoate
CID 15069223
tert-butyl 2-[4-[[2-butyl-6-[ethoxycarbonyl(methyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 86749695
tert-butyl 2-[4-[[6-(1-adamantylcarbamoylamino)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[2-butyl-6-[(6,7-dimethoxynaphthalen-2-yl)sulfonylmethylamino]benzimidazol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[4-[[2-butyl-6-[(6,7-dimethoxynaphthalen-2-yl)sulfonylmethylamino]benzimidazol-1-yl]methyl]phenyl]benzoate (CID 21479207) is tert-butyl 2-[4-[[2-butyl-6-[(6,7-dimethoxynaphthalen-2-yl)sulfonylmethylamino]benzimidazol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-[[2-butyl-6-[(6,7-dimethoxynaphthalen-2-yl)sulfonylmethylamino]benzimidazol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-[[2-butyl-6-[(6,7-dimethoxynaphthalen-2-yl)sulfonylmethylamino]benzimidazol-1-yl]methyl]phenyl]benzoate is CCCCc1nc2ccc(NCS(=O)(=O)c3ccc4cc(OC)c(OC)cc4c3)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[4-[[2-butyl-6-[(6,7-dimethoxynaphthalen-2-yl)sulfonylmethylamino]benzimidazol-1-yl]methyl]phenyl]benzoate?
The InChIKey is MPXHNVTZBVBBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45N3O6S/c1-7-8-13-40-44-36-21-19-32(43-27-52(47,48)33-20-18-30-23-38(49-5)39(50-6)24-31(30)22-33)25-37(36)45(40)26-28-14-16-29(17-15-28)34-11-9-10-12-35(34)41(46)51-42(2,3)4/h9-12,14-25,43H,7-8,13,26-27H2,1-6H3.
What are the key properties of tert-butyl 2-[4-[[2-butyl-6-[(6,7-dimethoxynaphthalen-2-yl)sulfonylmethylamino]benzimidazol-1-yl]methyl]phenyl]benzoate?
tert-butyl 2-[4-[[2-butyl-6-[(6,7-dimethoxynaphthalen-2-yl)sulfonylmethylamino]benzimidazol-1-yl]methyl]phenyl]benzoate has a molecular weight of 719.90 g/mol, XLogP of 9.06, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[2-butyl-6-[(6,7-dimethoxynaphthalen-2-yl)sulfonylmethylamino]benzimidazol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 21479207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).