methyl 4-(2-amino-4-piperidin-1-ylsulfonylphenoxy)benzoate

C19H22N2O5S — CID 3368161

IUPACmethyl 4-(2-amino-4-piperidin-1-ylsulfonylphenoxy)benzoate
SMILESCOC(=O)c1ccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2N)cc1
InChIInChI=1S/C19H22N2O5S/c1-25-19(22)14-5-7-15(8-6-14)26-18-10-9-16(13-17(18)20)27(23,24)21-11-3-2-4-12-21/h5-10,13H,2-4,11-12,20H2,1H3
InChIKeyKHOIAHNAKYMANE-UHFFFAOYSA-N
MW390.46 g/mol
LogP3.02
Rot. Bonds5

About methyl 4-(2-amino-4-piperidin-1-ylsulfonylphenoxy)benzoate

methyl 4-(2-amino-4-piperidin-1-ylsulfonylphenoxy)benzoate (PubChem CID 3368161) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is methyl 4-(2-amino-4-piperidin-1-ylsulfonylphenoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-amino-4-piperidin-1-ylsulfonylphenoxy)benzoate
PubChem CID3368161
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Namemethyl 4-(2-amino-4-piperidin-1-ylsulfonylphenoxy)benzoate
SMILESCOC(=O)c1ccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2N)cc1
InChIInChI=1S/C19H22N2O5S/c1-25-19(22)14-5-7-15(8-6-14)26-18-10-9-16(13-17(18)20)27(23,24)21-11-3-2-4-12-21/h5-10,13H,2-4,11-12,20H2,1H3
InChIKeyKHOIAHNAKYMANE-UHFFFAOYSA-N
XLogP3.02
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-amino-4-piperidin-1-ylsulfonylphenoxy)benzoate?
The IUPAC name of methyl 4-(2-amino-4-piperidin-1-ylsulfonylphenoxy)benzoate (CID 3368161) is methyl 4-(2-amino-4-piperidin-1-ylsulfonylphenoxy)benzoate.
What is the SMILES notation for methyl 4-(2-amino-4-piperidin-1-ylsulfonylphenoxy)benzoate?
The canonical SMILES for methyl 4-(2-amino-4-piperidin-1-ylsulfonylphenoxy)benzoate is COC(=O)c1ccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2N)cc1.
What is the InChIKey of methyl 4-(2-amino-4-piperidin-1-ylsulfonylphenoxy)benzoate?
The InChIKey is KHOIAHNAKYMANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-25-19(22)14-5-7-15(8-6-14)26-18-10-9-16(13-17(18)20)27(23,24)21-11-3-2-4-12-21/h5-10,13H,2-4,11-12,20H2,1H3.
What are the key properties of methyl 4-(2-amino-4-piperidin-1-ylsulfonylphenoxy)benzoate?
methyl 4-(2-amino-4-piperidin-1-ylsulfonylphenoxy)benzoate has a molecular weight of 390.46 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-amino-4-piperidin-1-ylsulfonylphenoxy)benzoate is sourced from PubChem (CID 3368161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).