[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate

C23H17FN4O9S4 — CID 25036748

IUPAC[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
SMILESO=C(COC(=O)c1cc(NS(=O)(=O)c2cccs2)cc(NS(=O)(=O)c2cccs2)c1)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C23H17FN4O9S4/c24-18-6-5-15(12-19(18)28(31)32)25-20(29)13-37-23(30)14-9-16(26-40(33,34)21-3-1-7-38-21)11-17(10-14)27-41(35,36)22-4-2-8-39-22/h1-12,26-27H,13H2,(H,25,29)
InChIKeyRTHRKFSIIVOYAH-UHFFFAOYSA-N
MW640.67 g/mol
LogP4.25
Rot. Bonds11

About [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate

[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate (PubChem CID 25036748) has the molecular formula C23H17FN4O9S4 and a molecular weight of 640.67 g/mol. Its IUPAC name is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
PubChem CID25036748
Molecular FormulaC23H17FN4O9S4
Molecular Weight640.67 g/mol
Exact Mass639.99
IUPAC Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
SMILESO=C(COC(=O)c1cc(NS(=O)(=O)c2cccs2)cc(NS(=O)(=O)c2cccs2)c1)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C23H17FN4O9S4/c24-18-6-5-15(12-19(18)28(31)32)25-20(29)13-37-23(30)14-9-16(26-40(33,34)21-3-1-7-38-21)11-17(10-14)27-41(35,36)22-4-2-8-39-22/h1-12,26-27H,13H2,(H,25,29)
InChIKeyRTHRKFSIIVOYAH-UHFFFAOYSA-N
XLogP4.25
TPSA190.88 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.67
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(3,5-dichloroanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
CID 25039023
N-(4-fluoro-3-nitrophenyl)thiophene-2-sulfonamide
CID 8501150
[2-(4-nitroanilino)-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 4255164
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate
CID 2393523
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate
CID 25041255
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate
CID 2342714
(3,3-dimethyl-2-oxobutyl) 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
CID 25037570
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2444874
2-O-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505500
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 4186820
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)acetate
CID 46458891
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 2086829

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate?
The IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate (CID 25036748) is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate.
What is the SMILES notation for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate?
The canonical SMILES for [2-(4-fluoro-3-nitroanilino)-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)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate?
The InChIKey is RTHRKFSIIVOYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O9S4/c24-18-6-5-15(12-19(18)28(31)32)25-20(29)13-37-23(30)14-9-16(26-40(33,34)21-3-1-7-38-21)11-17(10-14)27-41(35,36)22-4-2-8-39-22/h1-12,26-27H,13H2,(H,25,29).
What are the key properties of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate?
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate has a molecular weight of 640.67 g/mol, XLogP of 4.25, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate is sourced from PubChem (CID 25036748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).