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

C20H14F2N2O7S — CID 26800950

IUPAC[4-[[4-(difluoromethoxy)phenyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate
SMILESO=C(Nc1ccc(OC(F)F)cc1)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H14F2N2O7S/c21-20(22)30-16-10-6-14(7-11-16)23-19(25)13-4-8-17(9-5-13)31-32(28,29)18-3-1-2-15(12-18)24(26)27/h1-12,20H,(H,23,25)
InChIKeyWHQUBAXDWDOHDC-UHFFFAOYSA-N
MW464.40 g/mol
LogP4.22
Rot. Bonds8

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

[4-[[4-(difluoromethoxy)phenyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate (PubChem CID 26800950) has the molecular formula C20H14F2N2O7S and a molecular weight of 464.40 g/mol. Its IUPAC name is [4-[[4-(difluoromethoxy)phenyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate.

Molecular Properties

Compound Name[4-[[4-(difluoromethoxy)phenyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate
PubChem CID26800950
Molecular FormulaC20H14F2N2O7S
Molecular Weight464.40 g/mol
Exact Mass464.05
IUPAC Name[4-[[4-(difluoromethoxy)phenyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate
SMILESO=C(Nc1ccc(OC(F)F)cc1)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H14F2N2O7S/c21-20(22)30-16-10-6-14(7-11-16)23-19(25)13-4-8-17(9-5-13)31-32(28,29)18-3-1-2-15(12-18)24(26)27/h1-12,20H,(H,23,25)
InChIKeyWHQUBAXDWDOHDC-UHFFFAOYSA-N
XLogP4.22
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.40
LogP ≤ 54.22
H-Bond Donors ≤ 51
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-carbamoylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26252851
[4-[(4-ethylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26412704
[4-[(3,4-dimethoxyphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26364572
[4-[(2-methyl-4-propan-2-yloxyphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 55887041
[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
N-[4-(difluoromethoxy)phenyl]-2,4-dinitrobenzamide
CID 2315816
methyl 3-[[4-(3-nitrophenyl)sulfonyloxybenzoyl]amino]thiophene-2-carboxylate
CID 26704916
N-(4-fluorophenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 26594001
N-[4-(difluoromethoxy)phenyl]-2-iodo-5-nitrobenzamide
CID 38902692
[4-[(3-fluorophenyl)methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 55577153

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(difluoromethoxy)phenyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate?
The IUPAC name of [4-[[4-(difluoromethoxy)phenyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate (CID 26800950) is [4-[[4-(difluoromethoxy)phenyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate.
What is the SMILES notation for [4-[[4-(difluoromethoxy)phenyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate?
The canonical SMILES for [4-[[4-(difluoromethoxy)phenyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate is O=C(Nc1ccc(OC(F)F)cc1)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [4-[[4-(difluoromethoxy)phenyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate?
The InChIKey is WHQUBAXDWDOHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N2O7S/c21-20(22)30-16-10-6-14(7-11-16)23-19(25)13-4-8-17(9-5-13)31-32(28,29)18-3-1-2-15(12-18)24(26)27/h1-12,20H,(H,23,25).
What are the key properties of [4-[[4-(difluoromethoxy)phenyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate?
[4-[[4-(difluoromethoxy)phenyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate has a molecular weight of 464.40 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(difluoromethoxy)phenyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate is sourced from PubChem (CID 26800950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).