tert-butyl N-[2-[2-chloro-5-(7-sulfamoyl-2,3-dihydro-1-benzofuran-5-yl)phenyl]ethyl]-N-(5-oxopentyl)carbamate

C26H33ClN2O6S — CID 87737634

IUPACtert-butyl N-[2-[2-chloro-5-(7-sulfamoyl-2,3-dihydro-1-benzofuran-5-yl)phenyl]ethyl]-N-(5-oxopentyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCCC=O)CCc1cc(-c2cc3c(c(S(N)(=O)=O)c2)OCC3)ccc1Cl
InChIInChI=1S/C26H33ClN2O6S/c1-26(2,3)35-25(31)29(11-5-4-6-13-30)12-9-19-15-18(7-8-22(19)27)21-16-20-10-14-34-24(20)23(17-21)36(28,32)33/h7-8,13,15-17H,4-6,9-12,14H2,1-3H3,(H2,28,32,33)
InChIKeySXBSYZNTGUXNDH-UHFFFAOYSA-N
MW537.08 g/mol
LogP4.74
Rot. Bonds10

About tert-butyl N-[2-[2-chloro-5-(7-sulfamoyl-2,3-dihydro-1-benzofuran-5-yl)phenyl]ethyl]-N-(5-oxopentyl)carbamate

tert-butyl N-[2-[2-chloro-5-(7-sulfamoyl-2,3-dihydro-1-benzofuran-5-yl)phenyl]ethyl]-N-(5-oxopentyl)carbamate (PubChem CID 87737634) has the molecular formula C26H33ClN2O6S and a molecular weight of 537.08 g/mol. Its IUPAC name is tert-butyl N-[2-[2-chloro-5-(7-sulfamoyl-2,3-dihydro-1-benzofuran-5-yl)phenyl]ethyl]-N-(5-oxopentyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-chloro-5-(7-sulfamoyl-2,3-dihydro-1-benzofuran-5-yl)phenyl]ethyl]-N-(5-oxopentyl)carbamate
PubChem CID87737634
Molecular FormulaC26H33ClN2O6S
Molecular Weight537.08 g/mol
Exact Mass536.17
IUPAC Nametert-butyl N-[2-[2-chloro-5-(7-sulfamoyl-2,3-dihydro-1-benzofuran-5-yl)phenyl]ethyl]-N-(5-oxopentyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCCC=O)CCc1cc(-c2cc3c(c(S(N)(=O)=O)c2)OCC3)ccc1Cl
InChIInChI=1S/C26H33ClN2O6S/c1-26(2,3)35-25(31)29(11-5-4-6-13-30)12-9-19-15-18(7-8-22(19)27)21-16-20-10-14-34-24(20)23(17-21)36(28,32)33/h7-8,13,15-17H,4-6,9-12,14H2,1-3H3,(H2,28,32,33)
InChIKeySXBSYZNTGUXNDH-UHFFFAOYSA-N
XLogP4.74
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.08
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-chloro-5-(7-sulfamoyl-2,3-dihydro-1-benzofuran-5-yl)phenyl]ethyl]-N-(5-oxopentyl)carbamate?
The IUPAC name of tert-butyl N-[2-[2-chloro-5-(7-sulfamoyl-2,3-dihydro-1-benzofuran-5-yl)phenyl]ethyl]-N-(5-oxopentyl)carbamate (CID 87737634) is tert-butyl N-[2-[2-chloro-5-(7-sulfamoyl-2,3-dihydro-1-benzofuran-5-yl)phenyl]ethyl]-N-(5-oxopentyl)carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-chloro-5-(7-sulfamoyl-2,3-dihydro-1-benzofuran-5-yl)phenyl]ethyl]-N-(5-oxopentyl)carbamate?
The canonical SMILES for tert-butyl N-[2-[2-chloro-5-(7-sulfamoyl-2,3-dihydro-1-benzofuran-5-yl)phenyl]ethyl]-N-(5-oxopentyl)carbamate is CC(C)(C)OC(=O)N(CCCCC=O)CCc1cc(-c2cc3c(c(S(N)(=O)=O)c2)OCC3)ccc1Cl.
What is the InChIKey of tert-butyl N-[2-[2-chloro-5-(7-sulfamoyl-2,3-dihydro-1-benzofuran-5-yl)phenyl]ethyl]-N-(5-oxopentyl)carbamate?
The InChIKey is SXBSYZNTGUXNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN2O6S/c1-26(2,3)35-25(31)29(11-5-4-6-13-30)12-9-19-15-18(7-8-22(19)27)21-16-20-10-14-34-24(20)23(17-21)36(28,32)33/h7-8,13,15-17H,4-6,9-12,14H2,1-3H3,(H2,28,32,33).
What are the key properties of tert-butyl N-[2-[2-chloro-5-(7-sulfamoyl-2,3-dihydro-1-benzofuran-5-yl)phenyl]ethyl]-N-(5-oxopentyl)carbamate?
tert-butyl N-[2-[2-chloro-5-(7-sulfamoyl-2,3-dihydro-1-benzofuran-5-yl)phenyl]ethyl]-N-(5-oxopentyl)carbamate has a molecular weight of 537.08 g/mol, XLogP of 4.74, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-chloro-5-(7-sulfamoyl-2,3-dihydro-1-benzofuran-5-yl)phenyl]ethyl]-N-(5-oxopentyl)carbamate is sourced from PubChem (CID 87737634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).