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

C23H23NO6S — CID 31396725

IUPACmethyl 3-[4-(naphthalen-2-ylsulfonylamino)butanoyloxymethyl]benzoate
SMILESCOC(=O)c1cccc(COC(=O)CCCNS(=O)(=O)c2ccc3ccccc3c2)c1
InChIInChI=1S/C23H23NO6S/c1-29-23(26)20-9-4-6-17(14-20)16-30-22(25)10-5-13-24-31(27,28)21-12-11-18-7-2-3-8-19(18)15-21/h2-4,6-9,11-12,14-15,24H,5,10,13,16H2,1H3
InChIKeyXGHWGFLWVLWCBK-UHFFFAOYSA-N
MW441.51 g/mol
LogP3.43
Rot. Bonds9

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

methyl 3-[4-(naphthalen-2-ylsulfonylamino)butanoyloxymethyl]benzoate (PubChem CID 31396725) has the molecular formula C23H23NO6S and a molecular weight of 441.51 g/mol. Its IUPAC name is methyl 3-[4-(naphthalen-2-ylsulfonylamino)butanoyloxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-(naphthalen-2-ylsulfonylamino)butanoyloxymethyl]benzoate
PubChem CID31396725
Molecular FormulaC23H23NO6S
Molecular Weight441.51 g/mol
Exact Mass441.12
IUPAC Namemethyl 3-[4-(naphthalen-2-ylsulfonylamino)butanoyloxymethyl]benzoate
SMILESCOC(=O)c1cccc(COC(=O)CCCNS(=O)(=O)c2ccc3ccccc3c2)c1
InChIInChI=1S/C23H23NO6S/c1-29-23(26)20-9-4-6-17(14-20)16-30-22(25)10-5-13-24-31(27,28)21-12-11-18-7-2-3-8-19(18)15-21/h2-4,6-9,11-12,14-15,24H,5,10,13,16H2,1H3
InChIKeyXGHWGFLWVLWCBK-UHFFFAOYSA-N
XLogP3.43
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-methylphenyl)methyl 4-(naphthalen-2-ylsulfonylamino)butanoate
CID 42981634
(4-methylphenyl)methyl 4-(naphthalen-2-ylsulfonylamino)butanoate
CID 7683582
benzyl 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 7414463
methyl 3-[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoyloxymethyl]benzoate
CID 35521425
(4-methoxyphenyl)methyl 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 16577982
(3-fluoro-4-methoxyphenyl)methyl 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 7806955
(2-methoxy-2-oxoethyl) 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 16624451
methyl 3-(3-phenylpropanoyloxymethyl)benzoate
CID 78759984
methyl 4-[(naphthalen-2-ylsulfonylamino)methyl]benzoate
CID 9324257
2-(naphthalen-2-ylsulfonylamino)ethyl benzoate
CID 174429749
methyl 3-[3-(methylamino)propylsulfamoyl]benzoate
CID 43605987
[2-(3-fluorophenyl)-2-oxoethyl] 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 8676628

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(naphthalen-2-ylsulfonylamino)butanoyloxymethyl]benzoate?
The IUPAC name of methyl 3-[4-(naphthalen-2-ylsulfonylamino)butanoyloxymethyl]benzoate (CID 31396725) is methyl 3-[4-(naphthalen-2-ylsulfonylamino)butanoyloxymethyl]benzoate.
What is the SMILES notation for methyl 3-[4-(naphthalen-2-ylsulfonylamino)butanoyloxymethyl]benzoate?
The canonical SMILES for methyl 3-[4-(naphthalen-2-ylsulfonylamino)butanoyloxymethyl]benzoate is COC(=O)c1cccc(COC(=O)CCCNS(=O)(=O)c2ccc3ccccc3c2)c1.
What is the InChIKey of methyl 3-[4-(naphthalen-2-ylsulfonylamino)butanoyloxymethyl]benzoate?
The InChIKey is XGHWGFLWVLWCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6S/c1-29-23(26)20-9-4-6-17(14-20)16-30-22(25)10-5-13-24-31(27,28)21-12-11-18-7-2-3-8-19(18)15-21/h2-4,6-9,11-12,14-15,24H,5,10,13,16H2,1H3.
What are the key properties of methyl 3-[4-(naphthalen-2-ylsulfonylamino)butanoyloxymethyl]benzoate?
methyl 3-[4-(naphthalen-2-ylsulfonylamino)butanoyloxymethyl]benzoate has a molecular weight of 441.51 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(naphthalen-2-ylsulfonylamino)butanoyloxymethyl]benzoate is sourced from PubChem (CID 31396725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).