5-[2-[3-(4-hydroxyphenoxy)propylamino]phenyl]-5-methylheptane-1-sulfinic acid

C23H33NO4S — CID 146386407

IUPAC5-[2-[3-(4-hydroxyphenoxy)propylamino]phenyl]-5-methylheptane-1-sulfinic acid
SMILESCCC(C)(CCCCS(=O)O)c1ccccc1NCCCOc1ccc(O)cc1
InChIInChI=1S/C23H33NO4S/c1-3-23(2,15-6-7-18-29(26)27)21-9-4-5-10-22(21)24-16-8-17-28-20-13-11-19(25)12-14-20/h4-5,9-14,24-25H,3,6-8,15-18H2,1-2H3,(H,26,27)
InChIKeyDPDWPIOIBBQLLT-UHFFFAOYSA-N
MW419.59 g/mol
LogP5.33
Rot. Bonds13

About 5-[2-[3-(4-hydroxyphenoxy)propylamino]phenyl]-5-methylheptane-1-sulfinic acid

5-[2-[3-(4-hydroxyphenoxy)propylamino]phenyl]-5-methylheptane-1-sulfinic acid (PubChem CID 146386407) has the molecular formula C23H33NO4S and a molecular weight of 419.59 g/mol. Its IUPAC name is 5-[2-[3-(4-hydroxyphenoxy)propylamino]phenyl]-5-methylheptane-1-sulfinic acid.

Molecular Properties

Compound Name5-[2-[3-(4-hydroxyphenoxy)propylamino]phenyl]-5-methylheptane-1-sulfinic acid
PubChem CID146386407
Molecular FormulaC23H33NO4S
Molecular Weight419.59 g/mol
Exact Mass419.21
IUPAC Name5-[2-[3-(4-hydroxyphenoxy)propylamino]phenyl]-5-methylheptane-1-sulfinic acid
SMILESCCC(C)(CCCCS(=O)O)c1ccccc1NCCCOc1ccc(O)cc1
InChIInChI=1S/C23H33NO4S/c1-3-23(2,15-6-7-18-29(26)27)21-9-4-5-10-22(21)24-16-8-17-28-20-13-11-19(25)12-14-20/h4-5,9-14,24-25H,3,6-8,15-18H2,1-2H3,(H,26,27)
InChIKeyDPDWPIOIBBQLLT-UHFFFAOYSA-N
XLogP5.33
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.59
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(4-hydroxyphenoxy)propylamino]phenyl]-5-methylheptane-1-sulfinic acid?
The IUPAC name of 5-[2-[3-(4-hydroxyphenoxy)propylamino]phenyl]-5-methylheptane-1-sulfinic acid (CID 146386407) is 5-[2-[3-(4-hydroxyphenoxy)propylamino]phenyl]-5-methylheptane-1-sulfinic acid.
What is the SMILES notation for 5-[2-[3-(4-hydroxyphenoxy)propylamino]phenyl]-5-methylheptane-1-sulfinic acid?
The canonical SMILES for 5-[2-[3-(4-hydroxyphenoxy)propylamino]phenyl]-5-methylheptane-1-sulfinic acid is CCC(C)(CCCCS(=O)O)c1ccccc1NCCCOc1ccc(O)cc1.
What is the InChIKey of 5-[2-[3-(4-hydroxyphenoxy)propylamino]phenyl]-5-methylheptane-1-sulfinic acid?
The InChIKey is DPDWPIOIBBQLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO4S/c1-3-23(2,15-6-7-18-29(26)27)21-9-4-5-10-22(21)24-16-8-17-28-20-13-11-19(25)12-14-20/h4-5,9-14,24-25H,3,6-8,15-18H2,1-2H3,(H,26,27).
What are the key properties of 5-[2-[3-(4-hydroxyphenoxy)propylamino]phenyl]-5-methylheptane-1-sulfinic acid?
5-[2-[3-(4-hydroxyphenoxy)propylamino]phenyl]-5-methylheptane-1-sulfinic acid has a molecular weight of 419.59 g/mol, XLogP of 5.33, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-(4-hydroxyphenoxy)propylamino]phenyl]-5-methylheptane-1-sulfinic acid is sourced from PubChem (CID 146386407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).