(4-nitrophenyl)methyl 2-[(3-nitrophenyl)sulfonylamino]benzoate

C20H15N3O8S — CID 16595511

IUPAC(4-nitrophenyl)methyl 2-[(3-nitrophenyl)sulfonylamino]benzoate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H15N3O8S/c24-20(31-13-14-8-10-15(11-9-14)22(25)26)18-6-1-2-7-19(18)21-32(29,30)17-5-3-4-16(12-17)23(27)28/h1-12,21H,13H2
InChIKeyFKMWNIFRVBXRFV-UHFFFAOYSA-N
MW457.42 g/mol
LogP3.66
Rot. Bonds8

About (4-nitrophenyl)methyl 2-[(3-nitrophenyl)sulfonylamino]benzoate

(4-nitrophenyl)methyl 2-[(3-nitrophenyl)sulfonylamino]benzoate (PubChem CID 16595511) has the molecular formula C20H15N3O8S and a molecular weight of 457.42 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[(3-nitrophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-[(3-nitrophenyl)sulfonylamino]benzoate
PubChem CID16595511
Molecular FormulaC20H15N3O8S
Molecular Weight457.42 g/mol
Exact Mass457.06
IUPAC Name(4-nitrophenyl)methyl 2-[(3-nitrophenyl)sulfonylamino]benzoate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H15N3O8S/c24-20(31-13-14-8-10-15(11-9-14)22(25)26)18-6-1-2-7-19(18)21-32(29,30)17-5-3-4-16(12-17)23(27)28/h1-12,21H,13H2
InChIKeyFKMWNIFRVBXRFV-UHFFFAOYSA-N
XLogP3.66
TPSA158.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 53.66
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 (4-nitrophenyl)methyl 2-[(3-nitrophenyl)sulfonylamino]benzoate 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

(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(3-nitrophenyl)sulfonylamino]benzoate
CID 55443815
benzyl 2-[(3-aminophenyl)sulfonylamino]benzoate
CID 4784542
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[(3-nitrophenyl)sulfonylamino]benzoate
CID 42983014
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-[(3-nitrophenyl)sulfonylamino]benzoate
CID 34137926
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
N-[2-[[(2-fluorobenzoyl)amino]carbamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 55362792
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(3-nitrophenyl)sulfonylamino]benzoate
CID 16796569
2-[(3-nitrophenyl)sulfonylamino]-N-propylbenzamide
CID 2966829
(3-nitrophenyl)methyl 2-acetamidobenzoate
CID 891381
N,N-bis(2-methoxyethyl)-2-[(3-nitrophenyl)sulfonylamino]benzamide
CID 55531044
N-[(3-methoxyphenyl)methyl]-2-[(3-nitrophenyl)sulfonylamino]benzamide
CID 26549411
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3-nitrophenyl)sulfonylamino]benzoate
CID 4831122

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-[(3-nitrophenyl)sulfonylamino]benzoate?
The IUPAC name of (4-nitrophenyl)methyl 2-[(3-nitrophenyl)sulfonylamino]benzoate (CID 16595511) is (4-nitrophenyl)methyl 2-[(3-nitrophenyl)sulfonylamino]benzoate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-[(3-nitrophenyl)sulfonylamino]benzoate?
The canonical SMILES for (4-nitrophenyl)methyl 2-[(3-nitrophenyl)sulfonylamino]benzoate is O=C(OCc1ccc([N+](=O)[O-])cc1)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (4-nitrophenyl)methyl 2-[(3-nitrophenyl)sulfonylamino]benzoate?
The InChIKey is FKMWNIFRVBXRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O8S/c24-20(31-13-14-8-10-15(11-9-14)22(25)26)18-6-1-2-7-19(18)21-32(29,30)17-5-3-4-16(12-17)23(27)28/h1-12,21H,13H2.
What are the key properties of (4-nitrophenyl)methyl 2-[(3-nitrophenyl)sulfonylamino]benzoate?
(4-nitrophenyl)methyl 2-[(3-nitrophenyl)sulfonylamino]benzoate has a molecular weight of 457.42 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-[(3-nitrophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 16595511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).