[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)sulfonylamino]benzoate

C23H20ClN3O8S — CID 98409622

IUPAC[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)sulfonylamino]benzoate
SMILESCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C23H20ClN3O8S/c1-14(22(28)25-21-12-7-15(27(30)31)13-19(21)24)35-23(29)18-5-3-4-6-20(18)26-36(32,33)17-10-8-16(34-2)9-11-17/h3-14,26H,1-2H3,(H,25,28)/t14-/m1/s1
InChIKeyNFQYNNRGHYTKAL-CQSZACIVSA-N
MW533.95 g/mol
LogP4.24
Rot. Bonds9

About [(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)sulfonylamino]benzoate

[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)sulfonylamino]benzoate (PubChem CID 98409622) has the molecular formula C23H20ClN3O8S and a molecular weight of 533.95 g/mol. Its IUPAC name is [(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)sulfonylamino]benzoate
PubChem CID98409622
Molecular FormulaC23H20ClN3O8S
Molecular Weight533.95 g/mol
Exact Mass533.07
IUPAC Name[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)sulfonylamino]benzoate
SMILESCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C23H20ClN3O8S/c1-14(22(28)25-21-12-7-15(27(30)31)13-19(21)24)35-23(29)18-5-3-4-6-20(18)26-36(32,33)17-10-8-16(34-2)9-11-17/h3-14,26H,1-2H3,(H,25,28)/t14-/m1/s1
InChIKeyNFQYNNRGHYTKAL-CQSZACIVSA-N
XLogP4.24
TPSA153.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.95
LogP ≤ 54.24
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

[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506879
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506878
[(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-chloro-5-[(2-fluorophenyl)sulfamoyl]benzoate
CID 98393706
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate
CID 55422950
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 25040906
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 42963237
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate
CID 55490112
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 9102688
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 42963152
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 55926082
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 42970020
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
CID 55318526

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)sulfonylamino]benzoate?
The IUPAC name of [(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)sulfonylamino]benzoate (CID 98409622) is [(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)sulfonylamino]benzoate.
What is the SMILES notation for [(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)sulfonylamino]benzoate?
The canonical SMILES for [(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)sulfonylamino]benzoate is COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1.
What is the InChIKey of [(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)sulfonylamino]benzoate?
The InChIKey is NFQYNNRGHYTKAL-CQSZACIVSA-N. The full InChI is InChI=1S/C23H20ClN3O8S/c1-14(22(28)25-21-12-7-15(27(30)31)13-19(21)24)35-23(29)18-5-3-4-6-20(18)26-36(32,33)17-10-8-16(34-2)9-11-17/h3-14,26H,1-2H3,(H,25,28)/t14-/m1/s1.
What are the key properties of [(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)sulfonylamino]benzoate?
[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)sulfonylamino]benzoate has a molecular weight of 533.95 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-[(4-methoxyphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 98409622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).