2-[4-[2-(3-piperidin-1-ylpropylamino)ethylsulfonyl]phenyl]ethanesulfonic acid

C18H30N2O5S2 — CID 20656514

IUPAC2-[4-[2-(3-piperidin-1-ylpropylamino)ethylsulfonyl]phenyl]ethanesulfonic acid
SMILESO=S(=O)(O)CCc1ccc(S(=O)(=O)CCNCCCN2CCCCC2)cc1
InChIInChI=1S/C18H30N2O5S2/c21-26(22,16-11-19-10-4-14-20-12-2-1-3-13-20)18-7-5-17(6-8-18)9-15-27(23,24)25/h5-8,19H,1-4,9-16H2,(H,23,24,25)
InChIKeyQXQIIDMOMROQJD-UHFFFAOYSA-N
MW418.58 g/mol
LogP1.36
Rot. Bonds11

About 2-[4-[2-(3-piperidin-1-ylpropylamino)ethylsulfonyl]phenyl]ethanesulfonic acid

2-[4-[2-(3-piperidin-1-ylpropylamino)ethylsulfonyl]phenyl]ethanesulfonic acid (PubChem CID 20656514) has the molecular formula C18H30N2O5S2 and a molecular weight of 418.58 g/mol. Its IUPAC name is 2-[4-[2-(3-piperidin-1-ylpropylamino)ethylsulfonyl]phenyl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[4-[2-(3-piperidin-1-ylpropylamino)ethylsulfonyl]phenyl]ethanesulfonic acid
PubChem CID20656514
Molecular FormulaC18H30N2O5S2
Molecular Weight418.58 g/mol
Exact Mass418.16
IUPAC Name2-[4-[2-(3-piperidin-1-ylpropylamino)ethylsulfonyl]phenyl]ethanesulfonic acid
SMILESO=S(=O)(O)CCc1ccc(S(=O)(=O)CCNCCCN2CCCCC2)cc1
InChIInChI=1S/C18H30N2O5S2/c21-26(22,16-11-19-10-4-14-20-12-2-1-3-13-20)18-7-5-17(6-8-18)9-15-27(23,24)25/h5-8,19H,1-4,9-16H2,(H,23,24,25)
InChIKeyQXQIIDMOMROQJD-UHFFFAOYSA-N
XLogP1.36
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-piperidin-1-ylpropylamino)ethylsulfonyl]phenyl]ethanesulfonic acid?
The IUPAC name of 2-[4-[2-(3-piperidin-1-ylpropylamino)ethylsulfonyl]phenyl]ethanesulfonic acid (CID 20656514) is 2-[4-[2-(3-piperidin-1-ylpropylamino)ethylsulfonyl]phenyl]ethanesulfonic acid.
What is the SMILES notation for 2-[4-[2-(3-piperidin-1-ylpropylamino)ethylsulfonyl]phenyl]ethanesulfonic acid?
The canonical SMILES for 2-[4-[2-(3-piperidin-1-ylpropylamino)ethylsulfonyl]phenyl]ethanesulfonic acid is O=S(=O)(O)CCc1ccc(S(=O)(=O)CCNCCCN2CCCCC2)cc1.
What is the InChIKey of 2-[4-[2-(3-piperidin-1-ylpropylamino)ethylsulfonyl]phenyl]ethanesulfonic acid?
The InChIKey is QXQIIDMOMROQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O5S2/c21-26(22,16-11-19-10-4-14-20-12-2-1-3-13-20)18-7-5-17(6-8-18)9-15-27(23,24)25/h5-8,19H,1-4,9-16H2,(H,23,24,25).
What are the key properties of 2-[4-[2-(3-piperidin-1-ylpropylamino)ethylsulfonyl]phenyl]ethanesulfonic acid?
2-[4-[2-(3-piperidin-1-ylpropylamino)ethylsulfonyl]phenyl]ethanesulfonic acid has a molecular weight of 418.58 g/mol, XLogP of 1.36, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-piperidin-1-ylpropylamino)ethylsulfonyl]phenyl]ethanesulfonic acid is sourced from PubChem (CID 20656514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).