[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(thiophen-2-ylsulfonylamino)benzoate

C25H18ClN3O7S2 — CID 25040906

IUPAC[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
SMILESO=C(OC(C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1)c1ccccc1NS(=O)(=O)c1cccs1
InChIInChI=1S/C25H18ClN3O7S2/c26-19-15-17(29(32)33)12-13-21(19)27-24(30)23(16-7-2-1-3-8-16)36-25(31)18-9-4-5-10-20(18)28-38(34,35)22-11-6-14-37-22/h1-15,23,28H,(H,27,30)
InChIKeyLZKAJGRYGKMZSL-UHFFFAOYSA-N
MW572.02 g/mol
LogP5.65
Rot. Bonds9

About [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(thiophen-2-ylsulfonylamino)benzoate

[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(thiophen-2-ylsulfonylamino)benzoate (PubChem CID 25040906) has the molecular formula C25H18ClN3O7S2 and a molecular weight of 572.02 g/mol. Its IUPAC name is [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(thiophen-2-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
PubChem CID25040906
Molecular FormulaC25H18ClN3O7S2
Molecular Weight572.02 g/mol
Exact Mass571.03
IUPAC Name[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
SMILESO=C(OC(C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1)c1ccccc1NS(=O)(=O)c1cccs1
InChIInChI=1S/C25H18ClN3O7S2/c26-19-15-17(29(32)33)12-13-21(19)27-24(30)23(16-7-2-1-3-8-16)36-25(31)18-9-4-5-10-20(18)28-38(34,35)22-11-6-14-37-22/h1-15,23,28H,(H,27,30)
InChIKeyLZKAJGRYGKMZSL-UHFFFAOYSA-N
XLogP5.65
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.02
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 5146604
[(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 7459023
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(difluoromethoxy)benzoate
CID 46796455
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 2402847
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 16539374
[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)sulfonylamino]benzoate
CID 98409622
[(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 42524006
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methylpropanoate
CID 42963091
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methoxyacetate
CID 42963264
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 3-amino-4-chlorobenzoate
CID 24569584
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate
CID 43012393
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-(cyclopropanecarbonylamino)benzoate
CID 46792749

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(thiophen-2-ylsulfonylamino)benzoate?
The IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(thiophen-2-ylsulfonylamino)benzoate (CID 25040906) is [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(thiophen-2-ylsulfonylamino)benzoate.
What is the SMILES notation for [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(thiophen-2-ylsulfonylamino)benzoate?
The canonical SMILES for [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(thiophen-2-ylsulfonylamino)benzoate is O=C(OC(C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1)c1ccccc1NS(=O)(=O)c1cccs1.
What is the InChIKey of [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(thiophen-2-ylsulfonylamino)benzoate?
The InChIKey is LZKAJGRYGKMZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3O7S2/c26-19-15-17(29(32)33)12-13-21(19)27-24(30)23(16-7-2-1-3-8-16)36-25(31)18-9-4-5-10-20(18)28-38(34,35)22-11-6-14-37-22/h1-15,23,28H,(H,27,30).
What are the key properties of [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(thiophen-2-ylsulfonylamino)benzoate?
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(thiophen-2-ylsulfonylamino)benzoate has a molecular weight of 572.02 g/mol, XLogP of 5.65, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(thiophen-2-ylsulfonylamino)benzoate is sourced from PubChem (CID 25040906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).