[2-(3-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl] 4-nitrobenzoate

C22H19ClN2O6S — CID 139224229

IUPAC[2-(3-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl] 4-nitrobenzoate
SMILESCc1ccc(S(=O)(=O)NC(COC(=O)c2ccc([N+](=O)[O-])cc2)c2cccc(Cl)c2)cc1
InChIInChI=1S/C22H19ClN2O6S/c1-15-5-11-20(12-6-15)32(29,30)24-21(17-3-2-4-18(23)13-17)14-31-22(26)16-7-9-19(10-8-16)25(27)28/h2-13,21,24H,14H2,1H3
InChIKeyYOXIXOLSESCZSJ-UHFFFAOYSA-N
MW474.92 g/mol
LogP4.43
Rot. Bonds8

About [2-(3-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl] 4-nitrobenzoate

[2-(3-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl] 4-nitrobenzoate (PubChem CID 139224229) has the molecular formula C22H19ClN2O6S and a molecular weight of 474.92 g/mol. Its IUPAC name is [2-(3-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-(3-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl] 4-nitrobenzoate
PubChem CID139224229
Molecular FormulaC22H19ClN2O6S
Molecular Weight474.92 g/mol
Exact Mass474.07
IUPAC Name[2-(3-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl] 4-nitrobenzoate
SMILESCc1ccc(S(=O)(=O)NC(COC(=O)c2ccc([N+](=O)[O-])cc2)c2cccc(Cl)c2)cc1
InChIInChI=1S/C22H19ClN2O6S/c1-15-5-11-20(12-6-15)32(29,30)24-21(17-3-2-4-18(23)13-17)14-31-22(26)16-7-9-19(10-8-16)25(27)28/h2-13,21,24H,14H2,1H3
InChIKeyYOXIXOLSESCZSJ-UHFFFAOYSA-N
XLogP4.43
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.92
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(3-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl] 4-nitrobenzoate 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

(4-nitrophenyl) (3S)-3-[(4-methylphenyl)sulfonylamino]-3-naphthalen-2-ylpropanoate
CID 135065452
[2-[(4-methylphenyl)sulfonylamino]-2-phenylethyl] propanoate
CID 122211844
N-[1-(4-methylphenyl)ethyl]-4-nitrobenzenesulfonamide
CID 19680825
1-(3-chlorophenyl)-N-methyl-2-(4-nitrophenyl)ethanamine
CID 61064647
[3-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-hydroxybenzoate
CID 4843468
N-[(E)-5-(4-chlorophenyl)-1-(4-nitrophenyl)-3-oxopent-4-enyl]-4-methylbenzenesulfonamide
CID 45379252
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 7980175
N-[1-(3-chlorophenyl)propyl]-4-(propan-2-ylsulfamoyl)benzamide
CID 55583237
[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-5-phenylpenta-3,4-dienyl] 3,5-dinitrobenzoate
CID 102434652
ethyl (3R)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-3-(3-nitrophenyl)propanoate
CID 40857562
2-(3-chlorophenoxy)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16565576
(3S)-3-(2-chlorophenyl)-3-[(4-ethoxycarbonylphenyl)sulfonylamino]propanoate
CID 2400773

Frequently Asked Questions

What is the IUPAC name of [2-(3-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl] 4-nitrobenzoate?
The IUPAC name of [2-(3-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl] 4-nitrobenzoate (CID 139224229) is [2-(3-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl] 4-nitrobenzoate.
What is the SMILES notation for [2-(3-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl] 4-nitrobenzoate?
The canonical SMILES for [2-(3-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl] 4-nitrobenzoate is Cc1ccc(S(=O)(=O)NC(COC(=O)c2ccc([N+](=O)[O-])cc2)c2cccc(Cl)c2)cc1.
What is the InChIKey of [2-(3-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl] 4-nitrobenzoate?
The InChIKey is YOXIXOLSESCZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O6S/c1-15-5-11-20(12-6-15)32(29,30)24-21(17-3-2-4-18(23)13-17)14-31-22(26)16-7-9-19(10-8-16)25(27)28/h2-13,21,24H,14H2,1H3.
What are the key properties of [2-(3-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl] 4-nitrobenzoate?
[2-(3-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl] 4-nitrobenzoate has a molecular weight of 474.92 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl] 4-nitrobenzoate is sourced from PubChem (CID 139224229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).