[4-(naphthalene-2-carbonylamino)phenyl] 4-fluorobenzenesulfonate

C23H16FNO4S — CID 155556622

IUPAC[4-(naphthalene-2-carbonylamino)phenyl] 4-fluorobenzenesulfonate
SMILESO=C(Nc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C23H16FNO4S/c24-19-7-13-22(14-8-19)30(27,28)29-21-11-9-20(10-12-21)25-23(26)18-6-5-16-3-1-2-4-17(16)15-18/h1-15H,(H,25,26)
InChIKeyIQXLISNWIFXQAO-UHFFFAOYSA-N
MW421.45 g/mol
LogP5.00
Rot. Bonds5

About [4-(naphthalene-2-carbonylamino)phenyl] 4-fluorobenzenesulfonate

[4-(naphthalene-2-carbonylamino)phenyl] 4-fluorobenzenesulfonate (PubChem CID 155556622) has the molecular formula C23H16FNO4S and a molecular weight of 421.45 g/mol. Its IUPAC name is [4-(naphthalene-2-carbonylamino)phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[4-(naphthalene-2-carbonylamino)phenyl] 4-fluorobenzenesulfonate
PubChem CID155556622
Molecular FormulaC23H16FNO4S
Molecular Weight421.45 g/mol
Exact Mass421.08
IUPAC Name[4-(naphthalene-2-carbonylamino)phenyl] 4-fluorobenzenesulfonate
SMILESO=C(Nc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C23H16FNO4S/c24-19-7-13-22(14-8-19)30(27,28)29-21-11-9-20(10-12-21)25-23(26)18-6-5-16-3-1-2-4-17(16)15-18/h1-15H,(H,25,26)
InChIKeyIQXLISNWIFXQAO-UHFFFAOYSA-N
XLogP5.00
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-(4-fluorobenzenesulfonamido)-4-hydroxyphenyl)-(1,1'-biphenyl)-4-carboxamide
CID 138005721
N-(4-hydroxyphenyl)naphthalene-2-carboxamide
CID 711475
N-[3-[(4-fluorophenyl)sulfonylamino]-4-methoxyphenyl]naphthalene-2-carboxamide
CID 2102937
[4-(Naphthalene-2-carbonylamino)phenyl] 4-tert-butylbenzenesulfonate
CID 155516093
[4-(Naphthalene-2-carbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 155538214
[4-(Naphthalene-2-carbonylamino)phenyl] 4-methylbenzenesulfonate
CID 155559809
[4-(Naphthalene-2-carbonylamino)phenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 155561927
[4-(Naphthalene-2-carbonylamino)phenyl] benzenesulfonate
CID 155564260
Enpp/Carbonic anhydrase-IN-2
CID 155814656
[4-(Naphthalene-2-carbonylamino)phenyl] sulfamate
CID 156014479
[4-[(4-Methylbenzoyl)amino]phenyl] 4-propylbenzenesulfonate
CID 177375417
4-Acetamidophenyl 9,10-dioxo-8a,9,10,10a-tetrahydroanthracene-1-sulfonate
CID 5067358

Frequently Asked Questions

What is the IUPAC name of [4-(naphthalene-2-carbonylamino)phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [4-(naphthalene-2-carbonylamino)phenyl] 4-fluorobenzenesulfonate (CID 155556622) is [4-(naphthalene-2-carbonylamino)phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [4-(naphthalene-2-carbonylamino)phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [4-(naphthalene-2-carbonylamino)phenyl] 4-fluorobenzenesulfonate is O=C(Nc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)c1ccc2ccccc2c1.
What is the InChIKey of [4-(naphthalene-2-carbonylamino)phenyl] 4-fluorobenzenesulfonate?
The InChIKey is IQXLISNWIFXQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FNO4S/c24-19-7-13-22(14-8-19)30(27,28)29-21-11-9-20(10-12-21)25-23(26)18-6-5-16-3-1-2-4-17(16)15-18/h1-15H,(H,25,26).
What are the key properties of [4-(naphthalene-2-carbonylamino)phenyl] 4-fluorobenzenesulfonate?
[4-(naphthalene-2-carbonylamino)phenyl] 4-fluorobenzenesulfonate has a molecular weight of 421.45 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(naphthalene-2-carbonylamino)phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 155556622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).