[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate

C20H20ClIN2O6S — CID 25042472

IUPAC[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)Nc2ccc(I)cc2)ccc1Cl)NCC1CCCO1
InChIInChI=1S/C20H20ClIN2O6S/c21-18-8-7-16(31(27,28)24-14-5-3-13(22)4-6-14)10-17(18)20(26)30-12-19(25)23-11-15-2-1-9-29-15/h3-8,10,15,24H,1-2,9,11-12H2,(H,23,25)
InChIKeyZHQNNMRGKSWPEA-UHFFFAOYSA-N
MW578.81 g/mol
LogP3.20
Rot. Bonds8

About [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate

[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate (PubChem CID 25042472) has the molecular formula C20H20ClIN2O6S and a molecular weight of 578.81 g/mol. Its IUPAC name is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate
PubChem CID25042472
Molecular FormulaC20H20ClIN2O6S
Molecular Weight578.81 g/mol
Exact Mass577.98
IUPAC Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)Nc2ccc(I)cc2)ccc1Cl)NCC1CCCO1
InChIInChI=1S/C20H20ClIN2O6S/c21-18-8-7-16(31(27,28)24-14-5-3-13(22)4-6-14)10-17(18)20(26)30-12-19(25)23-11-15-2-1-9-29-15/h3-8,10,15,24H,1-2,9,11-12H2,(H,23,25)
InChIKeyZHQNNMRGKSWPEA-UHFFFAOYSA-N
XLogP3.20
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.81
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,4-dichloro-5-[(4-ethoxyphenyl)sulfamoyl]benzoate
CID 25045002
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-[(4-bromophenyl)sulfamoyl]-4-chlorobenzoate
CID 25040907
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 41022265
2-[4-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-N-(oxolan-2-ylmethyl)acetamide
CID 43005959
5-[(4-bromophenyl)sulfamoyl]-2-chloro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 2083754
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-chlorobenzoate
CID 2362816
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3,4-dichlorobenzoate
CID 7864832
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,4-dichloro-5-[(2-fluorophenyl)sulfamoyl]benzoate
CID 25037483
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 42902278
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2,3-dichlorobenzoate
CID 2487426
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2,3,6-trichlorobenzoate
CID 2362130
[2-(cyclopentylamino)-2-oxoethyl] 2-chloro-5-[(4-chlorophenyl)sulfamoyl]benzoate
CID 2366758

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate?
The IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate (CID 25042472) is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate is O=C(COC(=O)c1cc(S(=O)(=O)Nc2ccc(I)cc2)ccc1Cl)NCC1CCCO1.
What is the InChIKey of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate?
The InChIKey is ZHQNNMRGKSWPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClIN2O6S/c21-18-8-7-16(31(27,28)24-14-5-3-13(22)4-6-14)10-17(18)20(26)30-12-19(25)23-11-15-2-1-9-29-15/h3-8,10,15,24H,1-2,9,11-12H2,(H,23,25).
What are the key properties of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate?
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate has a molecular weight of 578.81 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate is sourced from PubChem (CID 25042472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).