[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate

C20H22ClN3O7S — CID 42963341

IUPAC[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)OC(C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C20H22ClN3O7S/c1-4-23(5-2)32(29,30)16-9-6-14(7-10-16)20(26)31-13(3)19(25)22-18-11-8-15(24(27)28)12-17(18)21/h6-13H,4-5H2,1-3H3,(H,22,25)
InChIKeyWAJQBHDCMMRHPQ-UHFFFAOYSA-N
MW483.93 g/mol
LogP3.46
Rot. Bonds9

About [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate

[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate (PubChem CID 42963341) has the molecular formula C20H22ClN3O7S and a molecular weight of 483.93 g/mol. Its IUPAC name is [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate
PubChem CID42963341
Molecular FormulaC20H22ClN3O7S
Molecular Weight483.93 g/mol
Exact Mass483.09
IUPAC Name[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)OC(C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C20H22ClN3O7S/c1-4-23(5-2)32(29,30)16-9-6-14(7-10-16)20(26)31-13(3)19(25)22-18-11-8-15(24(27)28)12-17(18)21/h6-13H,4-5H2,1-3H3,(H,22,25)
InChIKeyWAJQBHDCMMRHPQ-UHFFFAOYSA-N
XLogP3.46
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.93
LogP ≤ 53.46
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

[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate
CID 55314600
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
CID 2505822
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 42963152
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506878
[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506879
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate
CID 55504915
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(morpholin-4-ylmethyl)benzoate
CID 32975939
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-sulfamoylfuran-2-carboxylate
CID 55644143
[(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2523746
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(diethylsulfamoyl)benzoate
CID 2557565
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 42970020
[(2S)-1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 4-nitrobenzoate
CID 41293152

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate?
The IUPAC name of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate (CID 42963341) is [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate?
The canonical SMILES for [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1ccc(C(=O)OC(C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1.
What is the InChIKey of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate?
The InChIKey is WAJQBHDCMMRHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O7S/c1-4-23(5-2)32(29,30)16-9-6-14(7-10-16)20(26)31-13(3)19(25)22-18-11-8-15(24(27)28)12-17(18)21/h6-13H,4-5H2,1-3H3,(H,22,25).
What are the key properties of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate?
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate has a molecular weight of 483.93 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 42963341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).