tert-butyl N-[4-[[4-[[4-[2-methoxy-4-(3-morpholin-4-ylpropyl)phenyl]benzoyl]sulfamoyl]-2-nitroanilino]methyl]-1-bicyclo[2.2.2]octanyl]-N-methylcarbamate

C42H55N5O9S — CID 91083204

IUPACtert-butyl N-[4-[[4-[[4-[2-methoxy-4-(3-morpholin-4-ylpropyl)phenyl]benzoyl]sulfamoyl]-2-nitroanilino]methyl]-1-bicyclo[2.2.2]octanyl]-N-methylcarbamate
SMILESCOc1cc(CCCN2CCOCC2)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(NCC34CCC(N(C)C(=O)OC(C)(C)C)(CC3)CC4)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C42H55N5O9S/c1-40(2,3)56-39(49)45(4)42-19-16-41(17-20-42,18-21-42)29-43-35-15-13-33(28-36(35)47(50)51)57(52,53)44-38(48)32-11-9-31(10-12-32)34-14-8-30(27-37(34)54-5)7-6-22-46-23-25-55-26-24-46/h8-15,27-28,43H,6-7,16-26,29H2,1-5H3,(H,44,48)
InChIKeyGZPZSHRZMCYVCM-UHFFFAOYSA-N
MW805.99 g/mol
LogP7.03
Rot. Bonds14

About tert-butyl N-[4-[[4-[[4-[2-methoxy-4-(3-morpholin-4-ylpropyl)phenyl]benzoyl]sulfamoyl]-2-nitroanilino]methyl]-1-bicyclo[2.2.2]octanyl]-N-methylcarbamate

tert-butyl N-[4-[[4-[[4-[2-methoxy-4-(3-morpholin-4-ylpropyl)phenyl]benzoyl]sulfamoyl]-2-nitroanilino]methyl]-1-bicyclo[2.2.2]octanyl]-N-methylcarbamate (PubChem CID 91083204) has the molecular formula C42H55N5O9S and a molecular weight of 805.99 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-[[4-[2-methoxy-4-(3-morpholin-4-ylpropyl)phenyl]benzoyl]sulfamoyl]-2-nitroanilino]methyl]-1-bicyclo[2.2.2]octanyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[4-[[4-[2-methoxy-4-(3-morpholin-4-ylpropyl)phenyl]benzoyl]sulfamoyl]-2-nitroanilino]methyl]-1-bicyclo[2.2.2]octanyl]-N-methylcarbamate
PubChem CID91083204
Molecular FormulaC42H55N5O9S
Molecular Weight805.99 g/mol
Exact Mass805.37
IUPAC Nametert-butyl N-[4-[[4-[[4-[2-methoxy-4-(3-morpholin-4-ylpropyl)phenyl]benzoyl]sulfamoyl]-2-nitroanilino]methyl]-1-bicyclo[2.2.2]octanyl]-N-methylcarbamate
SMILESCOc1cc(CCCN2CCOCC2)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(NCC34CCC(N(C)C(=O)OC(C)(C)C)(CC3)CC4)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C42H55N5O9S/c1-40(2,3)56-39(49)45(4)42-19-16-41(17-20-42,18-21-42)29-43-35-15-13-33(28-36(35)47(50)51)57(52,53)44-38(48)32-11-9-31(10-12-32)34-14-8-30(27-37(34)54-5)7-6-22-46-23-25-55-26-24-46/h8-15,27-28,43H,6-7,16-26,29H2,1-5H3,(H,44,48)
InChIKeyGZPZSHRZMCYVCM-UHFFFAOYSA-N
XLogP7.03
TPSA169.65 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.99
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-[[4-[[4-[2-methoxy-4-(3-morpholin-4-ylpropyl)phenyl]benzoyl]sulfamoyl]-2-nitroanilino]methyl]-1-bicyclo[2.2.2]octanyl]-N-methylcarbamate with MolForge

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Related Compounds

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4-[4-[3-(dimethylamino)propyl]-2-methoxyphenyl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
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CID 91277411
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[4-[[4-[2-methoxy-4-(3-morpholin-4-ylpropyl)phenyl]benzoyl]sulfamoyl]-2-nitroanilino]methyl]-1-bicyclo[2.2.2]octanyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[[4-[[4-[2-methoxy-4-(3-morpholin-4-ylpropyl)phenyl]benzoyl]sulfamoyl]-2-nitroanilino]methyl]-1-bicyclo[2.2.2]octanyl]-N-methylcarbamate (CID 91083204) is tert-butyl N-[4-[[4-[[4-[2-methoxy-4-(3-morpholin-4-ylpropyl)phenyl]benzoyl]sulfamoyl]-2-nitroanilino]methyl]-1-bicyclo[2.2.2]octanyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[[4-[[4-[2-methoxy-4-(3-morpholin-4-ylpropyl)phenyl]benzoyl]sulfamoyl]-2-nitroanilino]methyl]-1-bicyclo[2.2.2]octanyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[[4-[[4-[2-methoxy-4-(3-morpholin-4-ylpropyl)phenyl]benzoyl]sulfamoyl]-2-nitroanilino]methyl]-1-bicyclo[2.2.2]octanyl]-N-methylcarbamate is COc1cc(CCCN2CCOCC2)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(NCC34CCC(N(C)C(=O)OC(C)(C)C)(CC3)CC4)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of tert-butyl N-[4-[[4-[[4-[2-methoxy-4-(3-morpholin-4-ylpropyl)phenyl]benzoyl]sulfamoyl]-2-nitroanilino]methyl]-1-bicyclo[2.2.2]octanyl]-N-methylcarbamate?
The InChIKey is GZPZSHRZMCYVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H55N5O9S/c1-40(2,3)56-39(49)45(4)42-19-16-41(17-20-42,18-21-42)29-43-35-15-13-33(28-36(35)47(50)51)57(52,53)44-38(48)32-11-9-31(10-12-32)34-14-8-30(27-37(34)54-5)7-6-22-46-23-25-55-26-24-46/h8-15,27-28,43H,6-7,16-26,29H2,1-5H3,(H,44,48).
What are the key properties of tert-butyl N-[4-[[4-[[4-[2-methoxy-4-(3-morpholin-4-ylpropyl)phenyl]benzoyl]sulfamoyl]-2-nitroanilino]methyl]-1-bicyclo[2.2.2]octanyl]-N-methylcarbamate?
tert-butyl N-[4-[[4-[[4-[2-methoxy-4-(3-morpholin-4-ylpropyl)phenyl]benzoyl]sulfamoyl]-2-nitroanilino]methyl]-1-bicyclo[2.2.2]octanyl]-N-methylcarbamate has a molecular weight of 805.99 g/mol, XLogP of 7.03, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[4-[[4-[2-methoxy-4-(3-morpholin-4-ylpropyl)phenyl]benzoyl]sulfamoyl]-2-nitroanilino]methyl]-1-bicyclo[2.2.2]octanyl]-N-methylcarbamate is sourced from PubChem (CID 91083204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).