[4-[(3-fluorophenyl)methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate

C20H15FN2O6S — CID 55577153

IUPAC[4-[(3-fluorophenyl)methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
SMILESO=C(NCc1cccc(F)c1)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H15FN2O6S/c21-16-4-1-3-14(11-16)13-22-20(24)15-7-9-18(10-8-15)29-30(27,28)19-6-2-5-17(12-19)23(25)26/h1-12H,13H2,(H,22,24)
InChIKeyQLRWRRWMDRPNMV-UHFFFAOYSA-N
MW430.41 g/mol
LogP3.43
Rot. Bonds7

About [4-[(3-fluorophenyl)methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate

[4-[(3-fluorophenyl)methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate (PubChem CID 55577153) has the molecular formula C20H15FN2O6S and a molecular weight of 430.41 g/mol. Its IUPAC name is [4-[(3-fluorophenyl)methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate.

Molecular Properties

Compound Name[4-[(3-fluorophenyl)methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
PubChem CID55577153
Molecular FormulaC20H15FN2O6S
Molecular Weight430.41 g/mol
Exact Mass430.06
IUPAC Name[4-[(3-fluorophenyl)methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
SMILESO=C(NCc1cccc(F)c1)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H15FN2O6S/c21-16-4-1-3-14(11-16)13-22-20(24)15-7-9-18(10-8-15)29-30(27,28)19-6-2-5-17(12-19)23(25)26/h1-12H,13H2,(H,22,24)
InChIKeyQLRWRRWMDRPNMV-UHFFFAOYSA-N
XLogP3.43
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 53.43
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

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-(3-nitrophenyl)sulfonyloxybenzoate
CID 2670138
[4-[(4-ethylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26412704
4-(3-nitrophenyl)sulfonyloxybenzoic acid
CID 2384568
(4-ethylphenyl) 4-(3-nitrophenyl)sulfonyloxybenzoate
CID 16959285
[4-[(2,4-difluorophenyl)methyl-methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 38221906
[4-[(4-carbamoylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26252851
[4-[[4-(difluoromethoxy)phenyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26800950
[4-[(2-methyl-2-piperidin-1-ylpropyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 55335789
[4-[(4-ethylphenyl)methyl-methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 30288740
[4-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 30288599
[4-[(1-phenylpyrrolidin-3-yl)methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 46441595
N-[(3-fluorophenyl)methyl]-4-sulfanylbenzamide
CID 107022080

Frequently Asked Questions

What is the IUPAC name of [4-[(3-fluorophenyl)methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate?
The IUPAC name of [4-[(3-fluorophenyl)methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate (CID 55577153) is [4-[(3-fluorophenyl)methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate.
What is the SMILES notation for [4-[(3-fluorophenyl)methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate?
The canonical SMILES for [4-[(3-fluorophenyl)methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate is O=C(NCc1cccc(F)c1)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [4-[(3-fluorophenyl)methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate?
The InChIKey is QLRWRRWMDRPNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O6S/c21-16-4-1-3-14(11-16)13-22-20(24)15-7-9-18(10-8-15)29-30(27,28)19-6-2-5-17(12-19)23(25)26/h1-12H,13H2,(H,22,24).
What are the key properties of [4-[(3-fluorophenyl)methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate?
[4-[(3-fluorophenyl)methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate has a molecular weight of 430.41 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-fluorophenyl)methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate is sourced from PubChem (CID 55577153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).