methyl 4-amino-3-(naphthalen-1-ylsulfonylmethyl)benzoate

C19H17NO4S — CID 68677983

IUPACmethyl 4-amino-3-(naphthalen-1-ylsulfonylmethyl)benzoate
SMILESCOC(=O)c1ccc(N)c(CS(=O)(=O)c2cccc3ccccc23)c1
InChIInChI=1S/C19H17NO4S/c1-24-19(21)14-9-10-17(20)15(11-14)12-25(22,23)18-8-4-6-13-5-2-3-7-16(13)18/h2-11H,12,20H2,1H3
InChIKeyNAYLMOIYOUTKMQ-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.18
Rot. Bonds4

About methyl 4-amino-3-(naphthalen-1-ylsulfonylmethyl)benzoate

methyl 4-amino-3-(naphthalen-1-ylsulfonylmethyl)benzoate (PubChem CID 68677983) has the molecular formula C19H17NO4S and a molecular weight of 355.42 g/mol. Its IUPAC name is methyl 4-amino-3-(naphthalen-1-ylsulfonylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(naphthalen-1-ylsulfonylmethyl)benzoate
PubChem CID68677983
Molecular FormulaC19H17NO4S
Molecular Weight355.42 g/mol
Exact Mass355.09
IUPAC Namemethyl 4-amino-3-(naphthalen-1-ylsulfonylmethyl)benzoate
SMILESCOC(=O)c1ccc(N)c(CS(=O)(=O)c2cccc3ccccc23)c1
InChIInChI=1S/C19H17NO4S/c1-24-19(21)14-9-10-17(20)15(11-14)12-25(22,23)18-8-4-6-13-5-2-3-7-16(13)18/h2-11H,12,20H2,1H3
InChIKeyNAYLMOIYOUTKMQ-UHFFFAOYSA-N
XLogP3.18
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(naphthalen-1-ylsulfonylmethyl)benzoate?
The IUPAC name of methyl 4-amino-3-(naphthalen-1-ylsulfonylmethyl)benzoate (CID 68677983) is methyl 4-amino-3-(naphthalen-1-ylsulfonylmethyl)benzoate.
What is the SMILES notation for methyl 4-amino-3-(naphthalen-1-ylsulfonylmethyl)benzoate?
The canonical SMILES for methyl 4-amino-3-(naphthalen-1-ylsulfonylmethyl)benzoate is COC(=O)c1ccc(N)c(CS(=O)(=O)c2cccc3ccccc23)c1.
What is the InChIKey of methyl 4-amino-3-(naphthalen-1-ylsulfonylmethyl)benzoate?
The InChIKey is NAYLMOIYOUTKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4S/c1-24-19(21)14-9-10-17(20)15(11-14)12-25(22,23)18-8-4-6-13-5-2-3-7-16(13)18/h2-11H,12,20H2,1H3.
What are the key properties of methyl 4-amino-3-(naphthalen-1-ylsulfonylmethyl)benzoate?
methyl 4-amino-3-(naphthalen-1-ylsulfonylmethyl)benzoate has a molecular weight of 355.42 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-(naphthalen-1-ylsulfonylmethyl)benzoate is sourced from PubChem (CID 68677983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).