methyl 3-[4-(naphthalen-2-ylsulfonylamino)phenyl]benzoate

C24H19NO4S — CID 57390826

IUPACmethyl 3-[4-(naphthalen-2-ylsulfonylamino)phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2)c1
InChIInChI=1S/C24H19NO4S/c1-29-24(26)21-8-4-7-19(15-21)18-9-12-22(13-10-18)25-30(27,28)23-14-11-17-5-2-3-6-20(17)16-23/h2-16,25H,1H3
InChIKeyNSVLQIRCGBGCKX-UHFFFAOYSA-N
MW417.49 g/mol
LogP5.09
Rot. Bonds5

About methyl 3-[4-(naphthalen-2-ylsulfonylamino)phenyl]benzoate

methyl 3-[4-(naphthalen-2-ylsulfonylamino)phenyl]benzoate (PubChem CID 57390826) has the molecular formula C24H19NO4S and a molecular weight of 417.49 g/mol. Its IUPAC name is methyl 3-[4-(naphthalen-2-ylsulfonylamino)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-(naphthalen-2-ylsulfonylamino)phenyl]benzoate
PubChem CID57390826
Molecular FormulaC24H19NO4S
Molecular Weight417.49 g/mol
Exact Mass417.10
IUPAC Namemethyl 3-[4-(naphthalen-2-ylsulfonylamino)phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2)c1
InChIInChI=1S/C24H19NO4S/c1-29-24(26)21-8-4-7-19(15-21)18-9-12-22(13-10-18)25-30(27,28)23-14-11-17-5-2-3-6-20(17)16-23/h2-16,25H,1H3
InChIKeyNSVLQIRCGBGCKX-UHFFFAOYSA-N
XLogP5.09
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.49
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(naphthalen-2-ylsulfonylamino)phenyl]benzoate?
The IUPAC name of methyl 3-[4-(naphthalen-2-ylsulfonylamino)phenyl]benzoate (CID 57390826) is methyl 3-[4-(naphthalen-2-ylsulfonylamino)phenyl]benzoate.
What is the SMILES notation for methyl 3-[4-(naphthalen-2-ylsulfonylamino)phenyl]benzoate?
The canonical SMILES for methyl 3-[4-(naphthalen-2-ylsulfonylamino)phenyl]benzoate is COC(=O)c1cccc(-c2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2)c1.
What is the InChIKey of methyl 3-[4-(naphthalen-2-ylsulfonylamino)phenyl]benzoate?
The InChIKey is NSVLQIRCGBGCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO4S/c1-29-24(26)21-8-4-7-19(15-21)18-9-12-22(13-10-18)25-30(27,28)23-14-11-17-5-2-3-6-20(17)16-23/h2-16,25H,1H3.
What are the key properties of methyl 3-[4-(naphthalen-2-ylsulfonylamino)phenyl]benzoate?
methyl 3-[4-(naphthalen-2-ylsulfonylamino)phenyl]benzoate has a molecular weight of 417.49 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(naphthalen-2-ylsulfonylamino)phenyl]benzoate is sourced from PubChem (CID 57390826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).