[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate

C19H18ClN3O8S — CID 55314449

IUPAC[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H18ClN3O8S/c20-16-6-3-14(11-17(16)23(26)27)21-18(24)12-31-19(25)13-1-4-15(5-2-13)32(28,29)22-7-9-30-10-8-22/h1-6,11H,7-10,12H2,(H,21,24)
InChIKeyFHDWJYZCHKSHPP-UHFFFAOYSA-N
MW483.89 g/mol
LogP2.06
Rot. Bonds7

About [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate

[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate (PubChem CID 55314449) has the molecular formula C19H18ClN3O8S and a molecular weight of 483.89 g/mol. Its IUPAC name is [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
PubChem CID55314449
Molecular FormulaC19H18ClN3O8S
Molecular Weight483.89 g/mol
Exact Mass483.05
IUPAC Name[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H18ClN3O8S/c20-16-6-3-14(11-17(16)23(26)27)21-18(24)12-31-19(25)13-1-4-15(5-2-13)32(28,29)22-7-9-30-10-8-22/h1-6,11H,7-10,12H2,(H,21,24)
InChIKeyFHDWJYZCHKSHPP-UHFFFAOYSA-N
XLogP2.06
TPSA145.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.89
LogP ≤ 52.06
H-Bond Donors ≤ 51
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'}

Analyze [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553913
[2-(4-iodoanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 2353513
[2-(3-methylanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 8705268
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 30425129
[2-(3,4-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 4802374
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-nitrobenzoate
CID 4687464
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 16530744
[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 5016661
[2-(3-chloroanilino)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 55313533
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 5159053
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-methyl-4-nitrobenzoate
CID 42962839
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 16527536

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate (CID 55314449) is [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate is O=C(COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate?
The InChIKey is FHDWJYZCHKSHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O8S/c20-16-6-3-14(11-17(16)23(26)27)21-18(24)12-31-19(25)13-1-4-15(5-2-13)32(28,29)22-7-9-30-10-8-22/h1-6,11H,7-10,12H2,(H,21,24).
What are the key properties of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate?
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate has a molecular weight of 483.89 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 55314449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).