tert-butyl N-(2-butoxyethyl)-N-[[2-(phenylsulfamoyl)-1-benzofuran-6-yl]methyl]carbamate

C26H34N2O6S — CID 177267059

IUPACtert-butyl N-(2-butoxyethyl)-N-[[2-(phenylsulfamoyl)-1-benzofuran-6-yl]methyl]carbamate
SMILESCCCCOCCN(Cc1ccc2cc(S(=O)(=O)Nc3ccccc3)oc2c1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H34N2O6S/c1-5-6-15-32-16-14-28(25(29)34-26(2,3)4)19-20-12-13-21-18-24(33-23(21)17-20)35(30,31)27-22-10-8-7-9-11-22/h7-13,17-18,27H,5-6,14-16,19H2,1-4H3
InChIKeyJNCOPLNELRQEAX-UHFFFAOYSA-N
MW502.63 g/mol
LogP5.79
Rot. Bonds11

About tert-butyl N-(2-butoxyethyl)-N-[[2-(phenylsulfamoyl)-1-benzofuran-6-yl]methyl]carbamate

tert-butyl N-(2-butoxyethyl)-N-[[2-(phenylsulfamoyl)-1-benzofuran-6-yl]methyl]carbamate (PubChem CID 177267059) has the molecular formula C26H34N2O6S and a molecular weight of 502.63 g/mol. Its IUPAC name is tert-butyl N-(2-butoxyethyl)-N-[[2-(phenylsulfamoyl)-1-benzofuran-6-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-butoxyethyl)-N-[[2-(phenylsulfamoyl)-1-benzofuran-6-yl]methyl]carbamate
PubChem CID177267059
Molecular FormulaC26H34N2O6S
Molecular Weight502.63 g/mol
Exact Mass502.21
IUPAC Nametert-butyl N-(2-butoxyethyl)-N-[[2-(phenylsulfamoyl)-1-benzofuran-6-yl]methyl]carbamate
SMILESCCCCOCCN(Cc1ccc2cc(S(=O)(=O)Nc3ccccc3)oc2c1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H34N2O6S/c1-5-6-15-32-16-14-28(25(29)34-26(2,3)4)19-20-12-13-21-18-24(33-23(21)17-20)35(30,31)27-22-10-8-7-9-11-22/h7-13,17-18,27H,5-6,14-16,19H2,1-4H3
InChIKeyJNCOPLNELRQEAX-UHFFFAOYSA-N
XLogP5.79
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.63
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2-bromo-1-benzofuran-6-yl)methyl]-N-(2-butoxyethyl)carbamate
CID 177266938
tert-butyl N-[(3,4-dihydroxyphenyl)methyl]-N-hexylcarbamate
CID 142731263
tert-butyl 3-[2-[2-[2-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 172946115
3-[bis(2-butoxyethyl)amino]-N-phenylbenzenesulfonamide
CID 54118220
3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate
CID 59393893
tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methyl]carbamate
CID 177267151
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate
CID 12028342
tert-butyl N-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-[(3-phenylmethoxyphenyl)methyl]carbamate
CID 177239913
tert-butyl N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[(3-phenylmethoxyphenyl)methyl]carbamate
CID 168818010
tert-butyl N-[(4-fluorophenyl)methyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate
CID 18933288
tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylmethoxyethyl)amino]ethyl]-N-(2-phenylmethoxyethyl)carbamate
CID 140972219

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-butoxyethyl)-N-[[2-(phenylsulfamoyl)-1-benzofuran-6-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-(2-butoxyethyl)-N-[[2-(phenylsulfamoyl)-1-benzofuran-6-yl]methyl]carbamate (CID 177267059) is tert-butyl N-(2-butoxyethyl)-N-[[2-(phenylsulfamoyl)-1-benzofuran-6-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-butoxyethyl)-N-[[2-(phenylsulfamoyl)-1-benzofuran-6-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-(2-butoxyethyl)-N-[[2-(phenylsulfamoyl)-1-benzofuran-6-yl]methyl]carbamate is CCCCOCCN(Cc1ccc2cc(S(=O)(=O)Nc3ccccc3)oc2c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-butoxyethyl)-N-[[2-(phenylsulfamoyl)-1-benzofuran-6-yl]methyl]carbamate?
The InChIKey is JNCOPLNELRQEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O6S/c1-5-6-15-32-16-14-28(25(29)34-26(2,3)4)19-20-12-13-21-18-24(33-23(21)17-20)35(30,31)27-22-10-8-7-9-11-22/h7-13,17-18,27H,5-6,14-16,19H2,1-4H3.
What are the key properties of tert-butyl N-(2-butoxyethyl)-N-[[2-(phenylsulfamoyl)-1-benzofuran-6-yl]methyl]carbamate?
tert-butyl N-(2-butoxyethyl)-N-[[2-(phenylsulfamoyl)-1-benzofuran-6-yl]methyl]carbamate has a molecular weight of 502.63 g/mol, XLogP of 5.79, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-butoxyethyl)-N-[[2-(phenylsulfamoyl)-1-benzofuran-6-yl]methyl]carbamate is sourced from PubChem (CID 177267059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).