[2-chloro-4-(naphthalen-2-ylsulfonylamino)phenyl] benzoate

C23H16ClNO4S — CID 4245155

IUPAC[2-chloro-4-(naphthalen-2-ylsulfonylamino)phenyl] benzoate
SMILESO=C(Oc1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1Cl)c1ccccc1
InChIInChI=1S/C23H16ClNO4S/c24-21-15-19(11-13-22(21)29-23(26)17-7-2-1-3-8-17)25-30(27,28)20-12-10-16-6-4-5-9-18(16)14-20/h1-15,25H
InChIKeyRIEGMEDSHCQEPF-UHFFFAOYSA-N
MW437.90 g/mol
LogP5.51
Rot. Bonds5

About [2-chloro-4-(naphthalen-2-ylsulfonylamino)phenyl] benzoate

[2-chloro-4-(naphthalen-2-ylsulfonylamino)phenyl] benzoate (PubChem CID 4245155) has the molecular formula C23H16ClNO4S and a molecular weight of 437.90 g/mol. Its IUPAC name is [2-chloro-4-(naphthalen-2-ylsulfonylamino)phenyl] benzoate.

Molecular Properties

Compound Name[2-chloro-4-(naphthalen-2-ylsulfonylamino)phenyl] benzoate
PubChem CID4245155
Molecular FormulaC23H16ClNO4S
Molecular Weight437.90 g/mol
Exact Mass437.05
IUPAC Name[2-chloro-4-(naphthalen-2-ylsulfonylamino)phenyl] benzoate
SMILESO=C(Oc1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1Cl)c1ccccc1
InChIInChI=1S/C23H16ClNO4S/c24-21-15-19(11-13-22(21)29-23(26)17-7-2-1-3-8-17)25-30(27,28)20-12-10-16-6-4-5-9-18(16)14-20/h1-15,25H
InChIKeyRIEGMEDSHCQEPF-UHFFFAOYSA-N
XLogP5.51
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.90
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(naphthalen-2-ylsulfonylamino)phenyl] benzoate?
The IUPAC name of [2-chloro-4-(naphthalen-2-ylsulfonylamino)phenyl] benzoate (CID 4245155) is [2-chloro-4-(naphthalen-2-ylsulfonylamino)phenyl] benzoate.
What is the SMILES notation for [2-chloro-4-(naphthalen-2-ylsulfonylamino)phenyl] benzoate?
The canonical SMILES for [2-chloro-4-(naphthalen-2-ylsulfonylamino)phenyl] benzoate is O=C(Oc1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1Cl)c1ccccc1.
What is the InChIKey of [2-chloro-4-(naphthalen-2-ylsulfonylamino)phenyl] benzoate?
The InChIKey is RIEGMEDSHCQEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClNO4S/c24-21-15-19(11-13-22(21)29-23(26)17-7-2-1-3-8-17)25-30(27,28)20-12-10-16-6-4-5-9-18(16)14-20/h1-15,25H.
What are the key properties of [2-chloro-4-(naphthalen-2-ylsulfonylamino)phenyl] benzoate?
[2-chloro-4-(naphthalen-2-ylsulfonylamino)phenyl] benzoate has a molecular weight of 437.90 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(naphthalen-2-ylsulfonylamino)phenyl] benzoate is sourced from PubChem (CID 4245155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).