[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(propylsulfonylamino)benzoate

C18H18ClN3O7S — CID 55553078

IUPAC[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(propylsulfonylamino)benzoate
SMILESCCCS(=O)(=O)Nc1cccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])c1
InChIInChI=1S/C18H18ClN3O7S/c1-2-8-30(27,28)21-14-5-3-4-12(9-14)18(24)29-11-17(23)20-15-7-6-13(19)10-16(15)22(25)26/h3-7,9-10,21H,2,8,11H2,1H3,(H,20,23)
InChIKeyZBJVFXGCOFKGOV-UHFFFAOYSA-N
MW455.88 g/mol
LogP3.20
Rot. Bonds9

About [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(propylsulfonylamino)benzoate

[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(propylsulfonylamino)benzoate (PubChem CID 55553078) has the molecular formula C18H18ClN3O7S and a molecular weight of 455.88 g/mol. Its IUPAC name is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(propylsulfonylamino)benzoate.

Molecular Properties

Compound Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(propylsulfonylamino)benzoate
PubChem CID55553078
Molecular FormulaC18H18ClN3O7S
Molecular Weight455.88 g/mol
Exact Mass455.06
IUPAC Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(propylsulfonylamino)benzoate
SMILESCCCS(=O)(=O)Nc1cccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])c1
InChIInChI=1S/C18H18ClN3O7S/c1-2-8-30(27,28)21-14-5-3-4-12(9-14)18(24)29-11-17(23)20-15-7-6-13(19)10-16(15)22(25)26/h3-7,9-10,21H,2,8,11H2,1H3,(H,20,23)
InChIKeyZBJVFXGCOFKGOV-UHFFFAOYSA-N
XLogP3.20
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.88
LogP ≤ 53.20
H-Bond Donors ≤ 52
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-2-nitroanilino)-2-oxoethyl] 3-bromobenzoate
CID 4303041
[2-(4-chloroanilino)-2-oxoethyl] 3-(propylsulfonylamino)benzoate
CID 55552969
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 7790269
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 29338579
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 9413396
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969518
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8001693
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-chloropyridine-4-carboxylate
CID 24524517
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 33348099
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7193519
propyl 3-[(4-chloro-2-nitrobenzoyl)amino]benzoate
CID 19171818
[2-(2,4-dichloroanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262490

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(propylsulfonylamino)benzoate?
The IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(propylsulfonylamino)benzoate (CID 55553078) is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(propylsulfonylamino)benzoate.
What is the SMILES notation for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(propylsulfonylamino)benzoate?
The canonical SMILES for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(propylsulfonylamino)benzoate is CCCS(=O)(=O)Nc1cccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])c1.
What is the InChIKey of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(propylsulfonylamino)benzoate?
The InChIKey is ZBJVFXGCOFKGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O7S/c1-2-8-30(27,28)21-14-5-3-4-12(9-14)18(24)29-11-17(23)20-15-7-6-13(19)10-16(15)22(25)26/h3-7,9-10,21H,2,8,11H2,1H3,(H,20,23).
What are the key properties of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(propylsulfonylamino)benzoate?
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(propylsulfonylamino)benzoate has a molecular weight of 455.88 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(propylsulfonylamino)benzoate is sourced from PubChem (CID 55553078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).