[4-[(3,4-dimethoxyphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate

C21H18N2O8S — CID 26364572

IUPAC[4-[(3,4-dimethoxyphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
SMILESCOc1ccc(NC(=O)c2ccc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1OC
InChIInChI=1S/C21H18N2O8S/c1-29-19-11-8-15(12-20(19)30-2)22-21(24)14-6-9-17(10-7-14)31-32(27,28)18-5-3-4-16(13-18)23(25)26/h3-13H,1-2H3,(H,22,24)
InChIKeyPEKMEDVWHZNOOV-UHFFFAOYSA-N
MW458.45 g/mol
LogP3.63
Rot. Bonds8

About [4-[(3,4-dimethoxyphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate

[4-[(3,4-dimethoxyphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate (PubChem CID 26364572) has the molecular formula C21H18N2O8S and a molecular weight of 458.45 g/mol. Its IUPAC name is [4-[(3,4-dimethoxyphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate.

Molecular Properties

Compound Name[4-[(3,4-dimethoxyphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
PubChem CID26364572
Molecular FormulaC21H18N2O8S
Molecular Weight458.45 g/mol
Exact Mass458.08
IUPAC Name[4-[(3,4-dimethoxyphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
SMILESCOc1ccc(NC(=O)c2ccc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1OC
InChIInChI=1S/C21H18N2O8S/c1-29-19-11-8-15(12-20(19)30-2)22-21(24)14-6-9-17(10-7-14)31-32(27,28)18-5-3-4-16(13-18)23(25)26/h3-13H,1-2H3,(H,22,24)
InChIKeyPEKMEDVWHZNOOV-UHFFFAOYSA-N
XLogP3.63
TPSA134.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.45
LogP ≤ 53.63
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(4-carbamoylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26252851
[4-[(4-ethylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26412704
N-(3,4-dimethoxyphenyl)-3-nitrobenzamide
CID 822743
[4-[[4-(difluoromethoxy)phenyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26800950
[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)phenyl] 3-nitrobenzenesulfonate
CID 26070532
[4-[[6-(dimethylamino)-3-pyridinyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 55496864
methyl 3-[[4-(3-nitrophenyl)sulfonyloxybenzoyl]amino]thiophene-2-carboxylate
CID 26704916
[4-[(2-methyl-4-propan-2-yloxyphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 55887041
4-(3-nitrophenyl)sulfonyloxybenzoic acid
CID 2384568
N-(3,4-dimethoxyphenyl)-4-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 26695232
N-(4-methoxy-3-nitrophenyl)-3-nitrobenzamide
CID 2307230
4-(methylsulfamoyl)-N-(3-nitrophenyl)benzamide
CID 29200413

Frequently Asked Questions

What is the IUPAC name of [4-[(3,4-dimethoxyphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate?
The IUPAC name of [4-[(3,4-dimethoxyphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate (CID 26364572) is [4-[(3,4-dimethoxyphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate.
What is the SMILES notation for [4-[(3,4-dimethoxyphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate?
The canonical SMILES for [4-[(3,4-dimethoxyphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate is COc1ccc(NC(=O)c2ccc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1OC.
What is the InChIKey of [4-[(3,4-dimethoxyphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate?
The InChIKey is PEKMEDVWHZNOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O8S/c1-29-19-11-8-15(12-20(19)30-2)22-21(24)14-6-9-17(10-7-14)31-32(27,28)18-5-3-4-16(13-18)23(25)26/h3-13H,1-2H3,(H,22,24).
What are the key properties of [4-[(3,4-dimethoxyphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate?
[4-[(3,4-dimethoxyphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate has a molecular weight of 458.45 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,4-dimethoxyphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate is sourced from PubChem (CID 26364572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).