[4-[(4-carbamoylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate

C20H15N3O7S — CID 26252851

IUPAC[4-[(4-carbamoylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
SMILESNC(=O)c1ccc(NC(=O)c2ccc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/C20H15N3O7S/c21-19(24)13-4-8-15(9-5-13)22-20(25)14-6-10-17(11-7-14)30-31(28,29)18-3-1-2-16(12-18)23(26)27/h1-12H,(H2,21,24)(H,22,25)
InChIKeyLZYBGGITPPFBDD-UHFFFAOYSA-N
MW441.42 g/mol
LogP2.71
Rot. Bonds7

About [4-[(4-carbamoylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate

[4-[(4-carbamoylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate (PubChem CID 26252851) has the molecular formula C20H15N3O7S and a molecular weight of 441.42 g/mol. Its IUPAC name is [4-[(4-carbamoylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate.

Molecular Properties

Compound Name[4-[(4-carbamoylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
PubChem CID26252851
Molecular FormulaC20H15N3O7S
Molecular Weight441.42 g/mol
Exact Mass441.06
IUPAC Name[4-[(4-carbamoylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
SMILESNC(=O)c1ccc(NC(=O)c2ccc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/C20H15N3O7S/c21-19(24)13-4-8-15(9-5-13)22-20(25)14-6-10-17(11-7-14)30-31(28,29)18-3-1-2-16(12-18)23(26)27/h1-12H,(H2,21,24)(H,22,25)
InChIKeyLZYBGGITPPFBDD-UHFFFAOYSA-N
XLogP2.71
TPSA158.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(difluoromethoxy)phenyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26800950
[4-[(4-ethylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26412704
[4-[(3,4-dimethoxyphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26364572
[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
4-(3-nitrophenyl)sulfonyloxybenzoic acid
CID 2384568
[4-[(2-methyl-4-propan-2-yloxyphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 55887041
[2-(4-chloroanilino)-2-oxoethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate
CID 2665100
methyl 3-[[4-(3-nitrophenyl)sulfonyloxybenzoyl]amino]thiophene-2-carboxylate
CID 26704916
N-(4-fluorophenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 26594001
4-(methylsulfamoyl)-N-(3-nitrophenyl)benzamide
CID 29200413
[4-[(3-fluorophenyl)methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 55577153

Frequently Asked Questions

What is the IUPAC name of [4-[(4-carbamoylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate?
The IUPAC name of [4-[(4-carbamoylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate (CID 26252851) is [4-[(4-carbamoylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate.
What is the SMILES notation for [4-[(4-carbamoylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate?
The canonical SMILES for [4-[(4-carbamoylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate is NC(=O)c1ccc(NC(=O)c2ccc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1.
What is the InChIKey of [4-[(4-carbamoylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate?
The InChIKey is LZYBGGITPPFBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O7S/c21-19(24)13-4-8-15(9-5-13)22-20(25)14-6-10-17(11-7-14)30-31(28,29)18-3-1-2-16(12-18)23(26)27/h1-12H,(H2,21,24)(H,22,25).
What are the key properties of [4-[(4-carbamoylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate?
[4-[(4-carbamoylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate has a molecular weight of 441.42 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-carbamoylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate is sourced from PubChem (CID 26252851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).