[4-(benzenesulfonamido)naphthalen-1-yl] benzoate

C23H17NO4S — CID 1098485

IUPAC[4-(benzenesulfonamido)naphthalen-1-yl] benzoate
SMILESO=C(Oc1ccc(NS(=O)(=O)c2ccccc2)c2ccccc12)c1ccccc1
InChIInChI=1S/C23H17NO4S/c25-23(17-9-3-1-4-10-17)28-22-16-15-21(19-13-7-8-14-20(19)22)24-29(26,27)18-11-5-2-6-12-18/h1-16,24H
InChIKeyBOPPJCWIEUIBBD-UHFFFAOYSA-N
MW403.46 g/mol
LogP4.86
Rot. Bonds5

About [4-(benzenesulfonamido)naphthalen-1-yl] benzoate

[4-(benzenesulfonamido)naphthalen-1-yl] benzoate (PubChem CID 1098485) has the molecular formula C23H17NO4S and a molecular weight of 403.46 g/mol. Its IUPAC name is [4-(benzenesulfonamido)naphthalen-1-yl] benzoate.

Molecular Properties

Compound Name[4-(benzenesulfonamido)naphthalen-1-yl] benzoate
PubChem CID1098485
Molecular FormulaC23H17NO4S
Molecular Weight403.46 g/mol
Exact Mass403.09
IUPAC Name[4-(benzenesulfonamido)naphthalen-1-yl] benzoate
SMILESO=C(Oc1ccc(NS(=O)(=O)c2ccccc2)c2ccccc12)c1ccccc1
InChIInChI=1S/C23H17NO4S/c25-23(17-9-3-1-4-10-17)28-22-16-15-21(19-13-7-8-14-20(19)22)24-29(26,27)18-11-5-2-6-12-18/h1-16,24H
InChIKeyBOPPJCWIEUIBBD-UHFFFAOYSA-N
XLogP4.86
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.86
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 [4-(benzenesulfonamido)naphthalen-1-yl] benzoate?
The IUPAC name of [4-(benzenesulfonamido)naphthalen-1-yl] benzoate (CID 1098485) is [4-(benzenesulfonamido)naphthalen-1-yl] benzoate.
What is the SMILES notation for [4-(benzenesulfonamido)naphthalen-1-yl] benzoate?
The canonical SMILES for [4-(benzenesulfonamido)naphthalen-1-yl] benzoate is O=C(Oc1ccc(NS(=O)(=O)c2ccccc2)c2ccccc12)c1ccccc1.
What is the InChIKey of [4-(benzenesulfonamido)naphthalen-1-yl] benzoate?
The InChIKey is BOPPJCWIEUIBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO4S/c25-23(17-9-3-1-4-10-17)28-22-16-15-21(19-13-7-8-14-20(19)22)24-29(26,27)18-11-5-2-6-12-18/h1-16,24H.
What are the key properties of [4-(benzenesulfonamido)naphthalen-1-yl] benzoate?
[4-(benzenesulfonamido)naphthalen-1-yl] benzoate has a molecular weight of 403.46 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonamido)naphthalen-1-yl] benzoate is sourced from PubChem (CID 1098485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).