[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 3-methylsulfonylbenzoate

C22H17ClN2O7S — CID 2528252

IUPAC[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 3-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1cccc(C(=O)O[C@H](C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2)c1
InChIInChI=1S/C22H17ClN2O7S/c1-33(30,31)17-9-5-8-15(12-17)22(27)32-20(14-6-3-2-4-7-14)21(26)24-16-10-11-18(23)19(13-16)25(28)29/h2-13,20H,1H3,(H,24,26)/t20-/m0/s1
InChIKeyYVBBQWKDKQVPRJ-FQEVSTJZSA-N
MW488.91 g/mol
LogP4.19
Rot. Bonds7

About [(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 3-methylsulfonylbenzoate

[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 3-methylsulfonylbenzoate (PubChem CID 2528252) has the molecular formula C22H17ClN2O7S and a molecular weight of 488.91 g/mol. Its IUPAC name is [(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 3-methylsulfonylbenzoate.

Molecular Properties

Compound Name[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 3-methylsulfonylbenzoate
PubChem CID2528252
Molecular FormulaC22H17ClN2O7S
Molecular Weight488.91 g/mol
Exact Mass488.04
IUPAC Name[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 3-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1cccc(C(=O)O[C@H](C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2)c1
InChIInChI=1S/C22H17ClN2O7S/c1-33(30,31)17-9-5-8-15(12-17)22(27)32-20(14-6-3-2-4-7-14)21(26)24-16-10-11-18(23)19(13-16)25(28)29/h2-13,20H,1H3,(H,24,26)/t20-/m0/s1
InChIKeyYVBBQWKDKQVPRJ-FQEVSTJZSA-N
XLogP4.19
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.91
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-nitrobenzoate
CID 16539342
[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] butanoate
CID 42963105
[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate
CID 7698662
[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] cyclopropanecarboxylate
CID 7863188
N-(4-chloro-3-nitrophenyl)-2-(2-nitrophenoxy)-2-phenylacetamide
CID 18268134
[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
CID 43043023
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-nitrobenzoate
CID 18270511
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate
CID 16517612
[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate
CID 16517587
[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate
CID 25418690
[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-cyclopentylacetate
CID 7722310
[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-[(1S)-1-phenylethyl]azanium
CID 8898657

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 3-methylsulfonylbenzoate?
The IUPAC name of [(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 3-methylsulfonylbenzoate (CID 2528252) is [(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 3-methylsulfonylbenzoate.
What is the SMILES notation for [(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 3-methylsulfonylbenzoate?
The canonical SMILES for [(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 3-methylsulfonylbenzoate is CS(=O)(=O)c1cccc(C(=O)O[C@H](C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2)c1.
What is the InChIKey of [(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 3-methylsulfonylbenzoate?
The InChIKey is YVBBQWKDKQVPRJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H17ClN2O7S/c1-33(30,31)17-9-5-8-15(12-17)22(27)32-20(14-6-3-2-4-7-14)21(26)24-16-10-11-18(23)19(13-16)25(28)29/h2-13,20H,1H3,(H,24,26)/t20-/m0/s1.
What are the key properties of [(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 3-methylsulfonylbenzoate?
[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 3-methylsulfonylbenzoate has a molecular weight of 488.91 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 3-methylsulfonylbenzoate is sourced from PubChem (CID 2528252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).