[4-[(3-nitrophenyl)sulfonylamino]phenyl] 4-methylbenzoate

C20H16N2O6S — CID 2888384

IUPAC[4-[(3-nitrophenyl)sulfonylamino]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/C20H16N2O6S/c1-14-5-7-15(8-6-14)20(23)28-18-11-9-16(10-12-18)21-29(26,27)19-4-2-3-17(13-19)22(24)25/h2-13,21H,1H3
InChIKeyCSEZRCITMPGSFX-UHFFFAOYSA-N
MW412.42 g/mol
LogP3.92
Rot. Bonds6

About [4-[(3-nitrophenyl)sulfonylamino]phenyl] 4-methylbenzoate

[4-[(3-nitrophenyl)sulfonylamino]phenyl] 4-methylbenzoate (PubChem CID 2888384) has the molecular formula C20H16N2O6S and a molecular weight of 412.42 g/mol. Its IUPAC name is [4-[(3-nitrophenyl)sulfonylamino]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[(3-nitrophenyl)sulfonylamino]phenyl] 4-methylbenzoate
PubChem CID2888384
Molecular FormulaC20H16N2O6S
Molecular Weight412.42 g/mol
Exact Mass412.07
IUPAC Name[4-[(3-nitrophenyl)sulfonylamino]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/C20H16N2O6S/c1-14-5-7-15(8-6-14)20(23)28-18-11-9-16(10-12-18)21-29(26,27)19-4-2-3-17(13-19)22(24)25/h2-13,21H,1H3
InChIKeyCSEZRCITMPGSFX-UHFFFAOYSA-N
XLogP3.92
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 53.92
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate
CID 90481492
N-(2,4-dimethylphenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 26538703
3-nitro-N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 22202762
N-[4-(cyclopropanecarbonyl)phenyl]-3-nitrobenzenesulfonamide
CID 110604241
4-[(3-nitrophenyl)sulfonylamino]-N-propylbenzamide
CID 18104911
(4-ethylphenyl) 4-(3-nitrophenyl)sulfonyloxybenzoate
CID 16959285
N-[4-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 3563698
N-[(2,4-dimethylphenyl)methyl]-N-methyl-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 27886844
N-(3-ethylphenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 46650990
N-(4-bromophenyl)-3-nitrobenzenesulfonamide
CID 598510
N-(4-fluorophenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 26594001
N-(3-hydroxy-4-methylphenyl)-3-nitrobenzenesulfonamide
CID 64794397

Frequently Asked Questions

What is the IUPAC name of [4-[(3-nitrophenyl)sulfonylamino]phenyl] 4-methylbenzoate?
The IUPAC name of [4-[(3-nitrophenyl)sulfonylamino]phenyl] 4-methylbenzoate (CID 2888384) is [4-[(3-nitrophenyl)sulfonylamino]phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[(3-nitrophenyl)sulfonylamino]phenyl] 4-methylbenzoate?
The canonical SMILES for [4-[(3-nitrophenyl)sulfonylamino]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1.
What is the InChIKey of [4-[(3-nitrophenyl)sulfonylamino]phenyl] 4-methylbenzoate?
The InChIKey is CSEZRCITMPGSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O6S/c1-14-5-7-15(8-6-14)20(23)28-18-11-9-16(10-12-18)21-29(26,27)19-4-2-3-17(13-19)22(24)25/h2-13,21H,1H3.
What are the key properties of [4-[(3-nitrophenyl)sulfonylamino]phenyl] 4-methylbenzoate?
[4-[(3-nitrophenyl)sulfonylamino]phenyl] 4-methylbenzoate has a molecular weight of 412.42 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-nitrophenyl)sulfonylamino]phenyl] 4-methylbenzoate is sourced from PubChem (CID 2888384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).