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

C21H18N2O6S — CID 26412704

IUPAC[4-[(4-ethylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
SMILESCCc1ccc(NC(=O)c2ccc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/C21H18N2O6S/c1-2-15-6-10-17(11-7-15)22-21(24)16-8-12-19(13-9-16)29-30(27,28)20-5-3-4-18(14-20)23(25)26/h3-14H,2H2,1H3,(H,22,24)
InChIKeyZMGMDXPUNQUYFW-UHFFFAOYSA-N
MW426.45 g/mol
LogP4.18
Rot. Bonds7

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

[4-[(4-ethylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate (PubChem CID 26412704) has the molecular formula C21H18N2O6S and a molecular weight of 426.45 g/mol. Its IUPAC name is [4-[(4-ethylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate.

Molecular Properties

Compound Name[4-[(4-ethylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
PubChem CID26412704
Molecular FormulaC21H18N2O6S
Molecular Weight426.45 g/mol
Exact Mass426.09
IUPAC Name[4-[(4-ethylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
SMILESCCc1ccc(NC(=O)c2ccc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/C21H18N2O6S/c1-2-15-6-10-17(11-7-15)22-21(24)16-8-12-19(13-9-16)29-30(27,28)20-5-3-4-18(14-20)23(25)26/h3-14H,2H2,1H3,(H,22,24)
InChIKeyZMGMDXPUNQUYFW-UHFFFAOYSA-N
XLogP4.18
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 54.18
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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(4-carbamoylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26252851
(4-ethylphenyl) 4-(3-nitrophenyl)sulfonyloxybenzoate
CID 16959285
[4-[[4-(difluoromethoxy)phenyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26800950
[4-[(3,4-dimethoxyphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26364572
[4-[(4-ethylphenyl)methyl-methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 30288740
[4-[[6-(dimethylamino)-3-pyridinyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 55496864
[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)phenyl] 3-nitrobenzenesulfonate
CID 26070532
N-(3-ethylphenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 46650990
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-fluorophenyl)methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 55577153
[2-(4-chloroanilino)-2-oxoethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate
CID 2665100

Frequently Asked Questions

What is the IUPAC name of [4-[(4-ethylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate?
The IUPAC name of [4-[(4-ethylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate (CID 26412704) is [4-[(4-ethylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate.
What is the SMILES notation for [4-[(4-ethylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate?
The canonical SMILES for [4-[(4-ethylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate is CCc1ccc(NC(=O)c2ccc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1.
What is the InChIKey of [4-[(4-ethylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate?
The InChIKey is ZMGMDXPUNQUYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O6S/c1-2-15-6-10-17(11-7-15)22-21(24)16-8-12-19(13-9-16)29-30(27,28)20-5-3-4-18(14-20)23(25)26/h3-14H,2H2,1H3,(H,22,24).
What are the key properties of [4-[(4-ethylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate?
[4-[(4-ethylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate has a molecular weight of 426.45 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-ethylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate is sourced from PubChem (CID 26412704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).