[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate

C18H18ClN3O7S — CID 42963152

IUPAC[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
SMILESCC(OC(=O)c1cccc(S(=O)(=O)N(C)C)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H18ClN3O7S/c1-11(17(23)20-16-8-7-13(22(25)26)10-15(16)19)29-18(24)12-5-4-6-14(9-12)30(27,28)21(2)3/h4-11H,1-3H3,(H,20,23)
InChIKeySHMKXVLAHAYUJE-UHFFFAOYSA-N
MW455.88 g/mol
LogP2.68
Rot. Bonds7

About [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate

[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate (PubChem CID 42963152) has the molecular formula C18H18ClN3O7S and a molecular weight of 455.88 g/mol. Its IUPAC name is [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
PubChem CID42963152
Molecular FormulaC18H18ClN3O7S
Molecular Weight455.88 g/mol
Exact Mass455.06
IUPAC Name[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
SMILESCC(OC(=O)c1cccc(S(=O)(=O)N(C)C)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H18ClN3O7S/c1-11(17(23)20-16-8-7-13(22(25)26)10-15(16)19)29-18(24)12-5-4-6-14(9-12)30(27,28)21(2)3/h4-11H,1-3H3,(H,20,23)
InChIKeySHMKXVLAHAYUJE-UHFFFAOYSA-N
XLogP2.68
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.88
LogP ≤ 52.68
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

[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
CID 2505822
[(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2523746
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate
CID 42963341
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7768392
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 41197594
[(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
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666557
[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506879
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7960663
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506878
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 18075891

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate?
The IUPAC name of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate (CID 42963152) is [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate is CC(OC(=O)c1cccc(S(=O)(=O)N(C)C)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate?
The InChIKey is SHMKXVLAHAYUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O7S/c1-11(17(23)20-16-8-7-13(22(25)26)10-15(16)19)29-18(24)12-5-4-6-14(9-12)30(27,28)21(2)3/h4-11H,1-3H3,(H,20,23).
What are the key properties of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate?
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate has a molecular weight of 455.88 g/mol, XLogP of 2.68, 7 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] 3-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 42963152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).