[2-(1-benzofuran-2-yl)-2-oxoethyl] 4-chloro-3-[(2-morpholin-4-ylphenyl)sulfamoyl]benzoate

C27H23ClN2O7S — CID 25044346

IUPAC[2-(1-benzofuran-2-yl)-2-oxoethyl] 4-chloro-3-[(2-morpholin-4-ylphenyl)sulfamoyl]benzoate
SMILESO=C(OCC(=O)c1cc2ccccc2o1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2N2CCOCC2)c1
InChIInChI=1S/C27H23ClN2O7S/c28-20-10-9-19(27(32)36-17-23(31)25-15-18-5-1-4-8-24(18)37-25)16-26(20)38(33,34)29-21-6-2-3-7-22(21)30-11-13-35-14-12-30/h1-10,15-16,29H,11-14,17H2
InChIKeySITCFBGTQXABGS-UHFFFAOYSA-N
MW555.01 g/mol
LogP4.76
Rot. Bonds8

About [2-(1-benzofuran-2-yl)-2-oxoethyl] 4-chloro-3-[(2-morpholin-4-ylphenyl)sulfamoyl]benzoate

[2-(1-benzofuran-2-yl)-2-oxoethyl] 4-chloro-3-[(2-morpholin-4-ylphenyl)sulfamoyl]benzoate (PubChem CID 25044346) has the molecular formula C27H23ClN2O7S and a molecular weight of 555.01 g/mol. Its IUPAC name is [2-(1-benzofuran-2-yl)-2-oxoethyl] 4-chloro-3-[(2-morpholin-4-ylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(1-benzofuran-2-yl)-2-oxoethyl] 4-chloro-3-[(2-morpholin-4-ylphenyl)sulfamoyl]benzoate
PubChem CID25044346
Molecular FormulaC27H23ClN2O7S
Molecular Weight555.01 g/mol
Exact Mass554.09
IUPAC Name[2-(1-benzofuran-2-yl)-2-oxoethyl] 4-chloro-3-[(2-morpholin-4-ylphenyl)sulfamoyl]benzoate
SMILESO=C(OCC(=O)c1cc2ccccc2o1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2N2CCOCC2)c1
InChIInChI=1S/C27H23ClN2O7S/c28-20-10-9-19(27(32)36-17-23(31)25-15-18-5-1-4-8-24(18)37-25)16-26(20)38(33,34)29-21-6-2-3-7-22(21)30-11-13-35-14-12-30/h1-10,15-16,29H,11-14,17H2
InChIKeySITCFBGTQXABGS-UHFFFAOYSA-N
XLogP4.76
TPSA115.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.01
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(1-benzofuran-2-yl)-2-oxoethyl] 4-chloro-3-[(2-morpholin-4-ylphenyl)sulfamoyl]benzoate?
The IUPAC name of [2-(1-benzofuran-2-yl)-2-oxoethyl] 4-chloro-3-[(2-morpholin-4-ylphenyl)sulfamoyl]benzoate (CID 25044346) is [2-(1-benzofuran-2-yl)-2-oxoethyl] 4-chloro-3-[(2-morpholin-4-ylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(1-benzofuran-2-yl)-2-oxoethyl] 4-chloro-3-[(2-morpholin-4-ylphenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(1-benzofuran-2-yl)-2-oxoethyl] 4-chloro-3-[(2-morpholin-4-ylphenyl)sulfamoyl]benzoate is O=C(OCC(=O)c1cc2ccccc2o1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2N2CCOCC2)c1.
What is the InChIKey of [2-(1-benzofuran-2-yl)-2-oxoethyl] 4-chloro-3-[(2-morpholin-4-ylphenyl)sulfamoyl]benzoate?
The InChIKey is SITCFBGTQXABGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O7S/c28-20-10-9-19(27(32)36-17-23(31)25-15-18-5-1-4-8-24(18)37-25)16-26(20)38(33,34)29-21-6-2-3-7-22(21)30-11-13-35-14-12-30/h1-10,15-16,29H,11-14,17H2.
What are the key properties of [2-(1-benzofuran-2-yl)-2-oxoethyl] 4-chloro-3-[(2-morpholin-4-ylphenyl)sulfamoyl]benzoate?
[2-(1-benzofuran-2-yl)-2-oxoethyl] 4-chloro-3-[(2-morpholin-4-ylphenyl)sulfamoyl]benzoate has a molecular weight of 555.01 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-benzofuran-2-yl)-2-oxoethyl] 4-chloro-3-[(2-morpholin-4-ylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 25044346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).