[(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate

C18H17Cl2N3O7S — CID 2523746

IUPAC[(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
SMILESC[C@@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C18H17Cl2N3O7S/c1-10(17(24)21-16-8-11(23(26)27)4-6-15(16)20)30-18(25)13-9-12(5-7-14(13)19)31(28,29)22(2)3/h4-10H,1-3H3,(H,21,24)/t10-/m1/s1
InChIKeyWZFLIZHADYEFBF-SNVBAGLBSA-N
MW490.32 g/mol
LogP3.34
Rot. Bonds7

About [(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate

[(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate (PubChem CID 2523746) has the molecular formula C18H17Cl2N3O7S and a molecular weight of 490.32 g/mol. Its IUPAC name is [(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
PubChem CID2523746
Molecular FormulaC18H17Cl2N3O7S
Molecular Weight490.32 g/mol
Exact Mass489.02
IUPAC Name[(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
SMILESC[C@@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C18H17Cl2N3O7S/c1-10(17(24)21-16-8-11(23(26)27)4-6-15(16)20)30-18(25)13-9-12(5-7-14(13)19)31(28,29)22(2)3/h4-10H,1-3H3,(H,21,24)/t10-/m1/s1
InChIKeyWZFLIZHADYEFBF-SNVBAGLBSA-N
XLogP3.34
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.32
LogP ≤ 53.34
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-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 42963152
[(2R)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2523838
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2635372
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 2511466
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
CID 2505822
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
CID 55318526
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 7878742
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 2632962
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 2518670
[(2S)-1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 4-nitrobenzoate
CID 41293152
[(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
CID 51466786
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate
CID 2515304

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate?
The IUPAC name of [(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate (CID 2523746) is [(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate is C[C@@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of [(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate?
The InChIKey is WZFLIZHADYEFBF-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H17Cl2N3O7S/c1-10(17(24)21-16-8-11(23(26)27)4-6-15(16)20)30-18(25)13-9-12(5-7-14(13)19)31(28,29)22(2)3/h4-10H,1-3H3,(H,21,24)/t10-/m1/s1.
What are the key properties of [(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate?
[(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate has a molecular weight of 490.32 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 2523746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).