[2-(3,5-dichloroanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate

C23H17Cl2N3O7S4 — CID 25039023

IUPAC[2-(3,5-dichloroanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
SMILESO=C(COC(=O)c1cc(NS(=O)(=O)c2cccs2)cc(NS(=O)(=O)c2cccs2)c1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C23H17Cl2N3O7S4/c24-15-9-16(25)11-17(10-15)26-20(29)13-35-23(30)14-7-18(27-38(31,32)21-3-1-5-36-21)12-19(8-14)28-39(33,34)22-4-2-6-37-22/h1-12,27-28H,13H2,(H,26,29)
InChIKeyVKMFMOZARVJSBE-UHFFFAOYSA-N
MW646.58 g/mol
LogP5.51
Rot. Bonds10

About [2-(3,5-dichloroanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate

[2-(3,5-dichloroanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate (PubChem CID 25039023) has the molecular formula C23H17Cl2N3O7S4 and a molecular weight of 646.58 g/mol. Its IUPAC name is [2-(3,5-dichloroanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name[2-(3,5-dichloroanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
PubChem CID25039023
Molecular FormulaC23H17Cl2N3O7S4
Molecular Weight646.58 g/mol
Exact Mass644.93
IUPAC Name[2-(3,5-dichloroanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
SMILESO=C(COC(=O)c1cc(NS(=O)(=O)c2cccs2)cc(NS(=O)(=O)c2cccs2)c1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C23H17Cl2N3O7S4/c24-15-9-16(25)11-17(10-15)26-20(29)13-35-23(30)14-7-18(27-38(31,32)21-3-1-5-36-21)12-19(8-14)28-39(33,34)22-4-2-6-37-22/h1-12,27-28H,13H2,(H,26,29)
InChIKeyVKMFMOZARVJSBE-UHFFFAOYSA-N
XLogP5.51
TPSA147.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.58
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [2-(3,5-dichloroanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate with MolForge

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Related Compounds

[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
CID 25036748
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
CID 25037277
(3,3-dimethyl-2-oxobutyl) 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
CID 25037570
(3-chlorophenyl)methyl 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
CID 25043128
[2-(furan-2-ylmethylamino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
CID 25038628
[2-(4-nitroanilino)-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 4255164
N-[3-(hydrazinecarbonyl)-5-(thiophen-2-ylsulfonylamino)phenyl]thiophene-2-sulfonamide
CID 2386135
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 16539393
4-O-[2-(3,5-dichloroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296675
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 2389509
[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 5228591
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate
CID 25041255

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dichloroanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate?
The IUPAC name of [2-(3,5-dichloroanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate (CID 25039023) is [2-(3,5-dichloroanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate.
What is the SMILES notation for [2-(3,5-dichloroanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate?
The canonical SMILES for [2-(3,5-dichloroanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate is O=C(COC(=O)c1cc(NS(=O)(=O)c2cccs2)cc(NS(=O)(=O)c2cccs2)c1)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of [2-(3,5-dichloroanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate?
The InChIKey is VKMFMOZARVJSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N3O7S4/c24-15-9-16(25)11-17(10-15)26-20(29)13-35-23(30)14-7-18(27-38(31,32)21-3-1-5-36-21)12-19(8-14)28-39(33,34)22-4-2-6-37-22/h1-12,27-28H,13H2,(H,26,29).
What are the key properties of [2-(3,5-dichloroanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate?
[2-(3,5-dichloroanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate has a molecular weight of 646.58 g/mol, XLogP of 5.51, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dichloroanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate is sourced from PubChem (CID 25039023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).