2-[(6-amino-3-pyridinyl)oxy]-5-propylphenol;[2-[[6-(methylsulfonylmethyl)-3-pyridinyl]oxy]-5-propylphenyl] methanesulfonate

C31H37N3O8S2 — CID 162075488

IUPAC2-[(6-amino-3-pyridinyl)oxy]-5-propylphenol;[2-[[6-(methylsulfonylmethyl)-3-pyridinyl]oxy]-5-propylphenyl] methanesulfonate
SMILESCCCc1ccc(Oc2ccc(CS(C)(=O)=O)nc2)c(OS(C)(=O)=O)c1.CCCc1ccc(Oc2ccc(N)nc2)c(O)c1
InChIInChI=1S/C17H21NO6S2.C14H16N2O2/c1-4-5-13-6-9-16(17(10-13)24-26(3,21)22)23-15-8-7-14(18-11-15)12-25(2,19)20;1-2-3-10-4-6-13(12(17)8-10)18-11-5-7-14(15)16-9-11/h6-11H,4-5,12H2,1-3H3;4-9,17H,2-3H2,1H3,(H2,15,16)
InChIKeyZBQOKCILDOYAJD-UHFFFAOYSA-N
MW643.78 g/mol
LogP5.82
Rot. Bonds12

About 2-[(6-amino-3-pyridinyl)oxy]-5-propylphenol;[2-[[6-(methylsulfonylmethyl)-3-pyridinyl]oxy]-5-propylphenyl] methanesulfonate

2-[(6-amino-3-pyridinyl)oxy]-5-propylphenol;[2-[[6-(methylsulfonylmethyl)-3-pyridinyl]oxy]-5-propylphenyl] methanesulfonate (PubChem CID 162075488) has the molecular formula C31H37N3O8S2 and a molecular weight of 643.78 g/mol. Its IUPAC name is 2-[(6-amino-3-pyridinyl)oxy]-5-propylphenol;[2-[[6-(methylsulfonylmethyl)-3-pyridinyl]oxy]-5-propylphenyl] methanesulfonate.

Molecular Properties

Compound Name2-[(6-amino-3-pyridinyl)oxy]-5-propylphenol;[2-[[6-(methylsulfonylmethyl)-3-pyridinyl]oxy]-5-propylphenyl] methanesulfonate
PubChem CID162075488
Molecular FormulaC31H37N3O8S2
Molecular Weight643.78 g/mol
Exact Mass643.20
IUPAC Name2-[(6-amino-3-pyridinyl)oxy]-5-propylphenol;[2-[[6-(methylsulfonylmethyl)-3-pyridinyl]oxy]-5-propylphenyl] methanesulfonate
SMILESCCCc1ccc(Oc2ccc(CS(C)(=O)=O)nc2)c(OS(C)(=O)=O)c1.CCCc1ccc(Oc2ccc(N)nc2)c(O)c1
InChIInChI=1S/C17H21NO6S2.C14H16N2O2/c1-4-5-13-6-9-16(17(10-13)24-26(3,21)22)23-15-8-7-14(18-11-15)12-25(2,19)20;1-2-3-10-4-6-13(12(17)8-10)18-11-5-7-14(15)16-9-11/h6-11H,4-5,12H2,1-3H3;4-9,17H,2-3H2,1H3,(H2,15,16)
InChIKeyZBQOKCILDOYAJD-UHFFFAOYSA-N
XLogP5.82
TPSA168.00 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500643.78
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[(6-amino-3-pyridinyl)oxy]-5-propylphenol;[2-[[6-(methylsulfonylmethyl)-3-pyridinyl]oxy]-5-propylphenyl] methanesulfonate with MolForge

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Related Compounds

2-[(2,6-difluoro-4-pyridinyl)oxy]-5-propylphenol
CID 59191359
4-(4-hexylphenoxy)-3-hydroxybenzenesulfonic acid
CID 101291422
3-hydroxy-4-(4-pentylphenoxy)benzamide
CID 166015390
3-(2-hydroxy-4-undecylphenoxy)benzenesulfonic acid
CID 101295590
5-(4-butylphenoxy)-2-methylsulfonylpyridine
CID 163959552
2-methylsulfonyl-5-propylphenol
CID 174640128
(2-hydroxy-4-propylphenyl) 4-methylbenzenesulfonate;(2-phenylmethoxy-4-propylphenyl) 4-methylbenzenesulfonate
CID 161077966
2-(4-hydroxyphenoxy)-4-nonylbenzenesulfonic acid
CID 101294205
calcium;4-(2-hydroxy-5-tridecylphenoxy)benzenesulfonic acid;4-(2-oxido-5-tridecylphenoxy)benzenesulfonate
CID 101296831
5-decyl-2-(4-hydroxyphenoxy)benzenesulfonic acid
CID 101294992
[6-(2-methylsulfonylethyl)-3-pyridinyl] carbamate
CID 175000782
calcium;3-(2-hydroxy-4-undecylphenoxy)benzenesulfonic acid;3-(2-oxido-4-undecylphenoxy)benzenesulfonate
CID 101295855

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-3-pyridinyl)oxy]-5-propylphenol;[2-[[6-(methylsulfonylmethyl)-3-pyridinyl]oxy]-5-propylphenyl] methanesulfonate?
The IUPAC name of 2-[(6-amino-3-pyridinyl)oxy]-5-propylphenol;[2-[[6-(methylsulfonylmethyl)-3-pyridinyl]oxy]-5-propylphenyl] methanesulfonate (CID 162075488) is 2-[(6-amino-3-pyridinyl)oxy]-5-propylphenol;[2-[[6-(methylsulfonylmethyl)-3-pyridinyl]oxy]-5-propylphenyl] methanesulfonate.
What is the SMILES notation for 2-[(6-amino-3-pyridinyl)oxy]-5-propylphenol;[2-[[6-(methylsulfonylmethyl)-3-pyridinyl]oxy]-5-propylphenyl] methanesulfonate?
The canonical SMILES for 2-[(6-amino-3-pyridinyl)oxy]-5-propylphenol;[2-[[6-(methylsulfonylmethyl)-3-pyridinyl]oxy]-5-propylphenyl] methanesulfonate is CCCc1ccc(Oc2ccc(CS(C)(=O)=O)nc2)c(OS(C)(=O)=O)c1.CCCc1ccc(Oc2ccc(N)nc2)c(O)c1.
What is the InChIKey of 2-[(6-amino-3-pyridinyl)oxy]-5-propylphenol;[2-[[6-(methylsulfonylmethyl)-3-pyridinyl]oxy]-5-propylphenyl] methanesulfonate?
The InChIKey is ZBQOKCILDOYAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO6S2.C14H16N2O2/c1-4-5-13-6-9-16(17(10-13)24-26(3,21)22)23-15-8-7-14(18-11-15)12-25(2,19)20;1-2-3-10-4-6-13(12(17)8-10)18-11-5-7-14(15)16-9-11/h6-11H,4-5,12H2,1-3H3;4-9,17H,2-3H2,1H3,(H2,15,16).
What are the key properties of 2-[(6-amino-3-pyridinyl)oxy]-5-propylphenol;[2-[[6-(methylsulfonylmethyl)-3-pyridinyl]oxy]-5-propylphenyl] methanesulfonate?
2-[(6-amino-3-pyridinyl)oxy]-5-propylphenol;[2-[[6-(methylsulfonylmethyl)-3-pyridinyl]oxy]-5-propylphenyl] methanesulfonate has a molecular weight of 643.78 g/mol, XLogP of 5.82, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-3-pyridinyl)oxy]-5-propylphenol;[2-[[6-(methylsulfonylmethyl)-3-pyridinyl]oxy]-5-propylphenyl] methanesulfonate is sourced from PubChem (CID 162075488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).