2-[4-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol

C23H31FN2O4S — CID 54195651

IUPAC2-[4-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESO=S(=O)(c1ccc(F)cc1)C1CCN(CCCCn2c(O)c3c(c2O)CCCC3)CC1
InChIInChI=1S/C23H31FN2O4S/c24-17-7-9-18(10-8-17)31(29,30)19-11-15-25(16-12-19)13-3-4-14-26-22(27)20-5-1-2-6-21(20)23(26)28/h7-10,19,27-28H,1-6,11-16H2
InChIKeyPLPLWOVFQNYUOE-UHFFFAOYSA-N
MW450.58 g/mol
LogP3.64
Rot. Bonds7

About 2-[4-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol

2-[4-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol (PubChem CID 54195651) has the molecular formula C23H31FN2O4S and a molecular weight of 450.58 g/mol. Its IUPAC name is 2-[4-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-[4-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
PubChem CID54195651
Molecular FormulaC23H31FN2O4S
Molecular Weight450.58 g/mol
Exact Mass450.20
IUPAC Name2-[4-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESO=S(=O)(c1ccc(F)cc1)C1CCN(CCCCn2c(O)c3c(c2O)CCCC3)CC1
InChIInChI=1S/C23H31FN2O4S/c24-17-7-9-18(10-8-17)31(29,30)19-11-15-25(16-12-19)13-3-4-14-26-22(27)20-5-1-2-6-21(20)23(26)28/h7-10,19,27-28H,1-6,11-16H2
InChIKeyPLPLWOVFQNYUOE-UHFFFAOYSA-N
XLogP3.64
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The IUPAC name of 2-[4-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol (CID 54195651) is 2-[4-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol.
What is the SMILES notation for 2-[4-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The canonical SMILES for 2-[4-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol is O=S(=O)(c1ccc(F)cc1)C1CCN(CCCCn2c(O)c3c(c2O)CCCC3)CC1.
What is the InChIKey of 2-[4-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The InChIKey is PLPLWOVFQNYUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN2O4S/c24-17-7-9-18(10-8-17)31(29,30)19-11-15-25(16-12-19)13-3-4-14-26-22(27)20-5-1-2-6-21(20)23(26)28/h7-10,19,27-28H,1-6,11-16H2.
What are the key properties of 2-[4-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
2-[4-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol has a molecular weight of 450.58 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol is sourced from PubChem (CID 54195651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).