5-tert-butyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]benzene-1,2-diol

C21H27FN2O4S — CID 27073706

IUPAC5-tert-butyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]benzene-1,2-diol
SMILESCC(C)(C)c1cc(O)c(O)c(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C21H27FN2O4S/c1-21(2,3)16-12-15(20(26)19(25)13-16)14-23-8-10-24(11-9-23)29(27,28)18-6-4-17(22)5-7-18/h4-7,12-13,25-26H,8-11,14H2,1-3H3
InChIKeyHSHRTCSWOWSODX-UHFFFAOYSA-N
MW422.52 g/mol
LogP3.04
Rot. Bonds4

About 5-tert-butyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]benzene-1,2-diol

5-tert-butyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]benzene-1,2-diol (PubChem CID 27073706) has the molecular formula C21H27FN2O4S and a molecular weight of 422.52 g/mol. Its IUPAC name is 5-tert-butyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name5-tert-butyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]benzene-1,2-diol
PubChem CID27073706
Molecular FormulaC21H27FN2O4S
Molecular Weight422.52 g/mol
Exact Mass422.17
IUPAC Name5-tert-butyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]benzene-1,2-diol
SMILESCC(C)(C)c1cc(O)c(O)c(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C21H27FN2O4S/c1-21(2,3)16-12-15(20(26)19(25)13-16)14-23-8-10-24(11-9-23)29(27,28)18-6-4-17(22)5-7-18/h4-7,12-13,25-26H,8-11,14H2,1-3H3
InChIKeyHSHRTCSWOWSODX-UHFFFAOYSA-N
XLogP3.04
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenol
CID 3101522
1-(4-tert-butylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 4510553
1-(4-fluorophenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazine
CID 9036604
4-fluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol
CID 103947498
1-benzyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 563073
1-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid
CID 126477381
1-[(3-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine
CID 2901187
1-[4-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 16593876
4-tert-butyl-2-methylsulfonyl-6-(pyrrolidin-1-ylmethyl)phenol
CID 70481407
4-tert-butyl-2-methylsulfonyl-6-(pyrrolidin-1-ylmethyl)phenol;hydrochloride
CID 70481406
1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine
CID 8747347
1-(benzenesulfonyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine
CID 22204929

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]benzene-1,2-diol?
The IUPAC name of 5-tert-butyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]benzene-1,2-diol (CID 27073706) is 5-tert-butyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]benzene-1,2-diol.
What is the SMILES notation for 5-tert-butyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]benzene-1,2-diol?
The canonical SMILES for 5-tert-butyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]benzene-1,2-diol is CC(C)(C)c1cc(O)c(O)c(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1.
What is the InChIKey of 5-tert-butyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]benzene-1,2-diol?
The InChIKey is HSHRTCSWOWSODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O4S/c1-21(2,3)16-12-15(20(26)19(25)13-16)14-23-8-10-24(11-9-23)29(27,28)18-6-4-17(22)5-7-18/h4-7,12-13,25-26H,8-11,14H2,1-3H3.
What are the key properties of 5-tert-butyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]benzene-1,2-diol?
5-tert-butyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]benzene-1,2-diol has a molecular weight of 422.52 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]benzene-1,2-diol is sourced from PubChem (CID 27073706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).