[2-[2-chloro-5-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate

C23H24ClN3O8S3 — CID 4157813

IUPAC[2-[2-chloro-5-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O)c1
InChIInChI=1S/C23H24ClN3O8S3/c1-3-27(4-2)38(33,34)16-8-9-18(24)19(13-16)25-21(29)14-35-23(30)17-12-15(7-10-20(17)28)26-37(31,32)22-6-5-11-36-22/h5-13,26,28H,3-4,14H2,1-2H3,(H,25,29)
InChIKeyGMBSTMZINDPQCC-UHFFFAOYSA-N
MW602.11 g/mol
LogP3.73
Rot. Bonds11

About [2-[2-chloro-5-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate

[2-[2-chloro-5-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate (PubChem CID 4157813) has the molecular formula C23H24ClN3O8S3 and a molecular weight of 602.11 g/mol. Its IUPAC name is [2-[2-chloro-5-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name[2-[2-chloro-5-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate
PubChem CID4157813
Molecular FormulaC23H24ClN3O8S3
Molecular Weight602.11 g/mol
Exact Mass601.04
IUPAC Name[2-[2-chloro-5-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O)c1
InChIInChI=1S/C23H24ClN3O8S3/c1-3-27(4-2)38(33,34)16-8-9-18(24)19(13-16)25-21(29)14-35-23(30)17-12-15(7-10-20(17)28)26-37(31,32)22-6-5-11-36-22/h5-13,26,28H,3-4,14H2,1-2H3,(H,25,29)
InChIKeyGMBSTMZINDPQCC-UHFFFAOYSA-N
XLogP3.73
TPSA159.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.11
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

[2-(4-bromoanilino)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate
CID 25035059
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate
CID 25041255
[2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-hydroxybenzoate
CID 7484569
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 2488667
[2-(azepan-1-yl)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate
CID 25045245
[2-oxo-2-(4-phenylphenyl)ethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate
CID 25041776
[2-(4-fluoroanilino)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2510257
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 2662070
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2465525
[2-(4-ethoxyanilino)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2510318
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 16539393
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631379

Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-5-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate?
The IUPAC name of [2-[2-chloro-5-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate (CID 4157813) is [2-[2-chloro-5-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate.
What is the SMILES notation for [2-[2-chloro-5-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate?
The canonical SMILES for [2-[2-chloro-5-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate is CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O)c1.
What is the InChIKey of [2-[2-chloro-5-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate?
The InChIKey is GMBSTMZINDPQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O8S3/c1-3-27(4-2)38(33,34)16-8-9-18(24)19(13-16)25-21(29)14-35-23(30)17-12-15(7-10-20(17)28)26-37(31,32)22-6-5-11-36-22/h5-13,26,28H,3-4,14H2,1-2H3,(H,25,29).
What are the key properties of [2-[2-chloro-5-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate?
[2-[2-chloro-5-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate has a molecular weight of 602.11 g/mol, XLogP of 3.73, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-5-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate is sourced from PubChem (CID 4157813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).