[4-[benzoyl-(4-chlorophenyl)sulfonylamino]naphthalen-1-yl] benzoate

C30H20ClNO5S — CID 2285514

IUPAC[4-[benzoyl-(4-chlorophenyl)sulfonylamino]naphthalen-1-yl] benzoate
SMILESO=C(Oc1ccc(N(C(=O)c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc12)c1ccccc1
InChIInChI=1S/C30H20ClNO5S/c31-23-15-17-24(18-16-23)38(35,36)32(29(33)21-9-3-1-4-10-21)27-19-20-28(26-14-8-7-13-25(26)27)37-30(34)22-11-5-2-6-12-22/h1-20H
InChIKeyVXOFTOIYSNMYGM-UHFFFAOYSA-N
MW542.01 g/mol
LogP6.75
Rot. Bonds6

About [4-[benzoyl-(4-chlorophenyl)sulfonylamino]naphthalen-1-yl] benzoate

[4-[benzoyl-(4-chlorophenyl)sulfonylamino]naphthalen-1-yl] benzoate (PubChem CID 2285514) has the molecular formula C30H20ClNO5S and a molecular weight of 542.01 g/mol. Its IUPAC name is [4-[benzoyl-(4-chlorophenyl)sulfonylamino]naphthalen-1-yl] benzoate.

Molecular Properties

Compound Name[4-[benzoyl-(4-chlorophenyl)sulfonylamino]naphthalen-1-yl] benzoate
PubChem CID2285514
Molecular FormulaC30H20ClNO5S
Molecular Weight542.01 g/mol
Exact Mass541.08
IUPAC Name[4-[benzoyl-(4-chlorophenyl)sulfonylamino]naphthalen-1-yl] benzoate
SMILESO=C(Oc1ccc(N(C(=O)c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc12)c1ccccc1
InChIInChI=1S/C30H20ClNO5S/c31-23-15-17-24(18-16-23)38(35,36)32(29(33)21-9-3-1-4-10-21)27-19-20-28(26-14-8-7-13-25(26)27)37-30(34)22-11-5-2-6-12-22/h1-20H
InChIKeyVXOFTOIYSNMYGM-UHFFFAOYSA-N
XLogP6.75
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.01
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[benzoyl-(4-chlorophenyl)sulfonylamino]naphthalen-1-yl] benzoate?
The IUPAC name of [4-[benzoyl-(4-chlorophenyl)sulfonylamino]naphthalen-1-yl] benzoate (CID 2285514) is [4-[benzoyl-(4-chlorophenyl)sulfonylamino]naphthalen-1-yl] benzoate.
What is the SMILES notation for [4-[benzoyl-(4-chlorophenyl)sulfonylamino]naphthalen-1-yl] benzoate?
The canonical SMILES for [4-[benzoyl-(4-chlorophenyl)sulfonylamino]naphthalen-1-yl] benzoate is O=C(Oc1ccc(N(C(=O)c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc12)c1ccccc1.
What is the InChIKey of [4-[benzoyl-(4-chlorophenyl)sulfonylamino]naphthalen-1-yl] benzoate?
The InChIKey is VXOFTOIYSNMYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20ClNO5S/c31-23-15-17-24(18-16-23)38(35,36)32(29(33)21-9-3-1-4-10-21)27-19-20-28(26-14-8-7-13-25(26)27)37-30(34)22-11-5-2-6-12-22/h1-20H.
What are the key properties of [4-[benzoyl-(4-chlorophenyl)sulfonylamino]naphthalen-1-yl] benzoate?
[4-[benzoyl-(4-chlorophenyl)sulfonylamino]naphthalen-1-yl] benzoate has a molecular weight of 542.01 g/mol, XLogP of 6.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[benzoyl-(4-chlorophenyl)sulfonylamino]naphthalen-1-yl] benzoate is sourced from PubChem (CID 2285514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).