[3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]methyl formate

C21H26N2O6S — CID 159866796

IUPAC[3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]methyl formate
SMILESCC(C)Oc1ccc(S(=O)(=O)N2CCN(c3cccc(OCOC=O)c3)CC2)cc1
InChIInChI=1S/C21H26N2O6S/c1-17(2)29-19-6-8-21(9-7-19)30(25,26)23-12-10-22(11-13-23)18-4-3-5-20(14-18)28-16-27-15-24/h3-9,14-15,17H,10-13,16H2,1-2H3
InChIKeyZLCMGVWJHGCNCS-UHFFFAOYSA-N
MW434.51 g/mol
LogP2.49
Rot. Bonds9

About [3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]methyl formate

[3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]methyl formate (PubChem CID 159866796) has the molecular formula C21H26N2O6S and a molecular weight of 434.51 g/mol. Its IUPAC name is [3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]methyl formate.

Molecular Properties

Compound Name[3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]methyl formate
PubChem CID159866796
Molecular FormulaC21H26N2O6S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC Name[3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]methyl formate
SMILESCC(C)Oc1ccc(S(=O)(=O)N2CCN(c3cccc(OCOC=O)c3)CC2)cc1
InChIInChI=1S/C21H26N2O6S/c1-17(2)29-19-6-8-21(9-7-19)30(25,26)23-12-10-22(11-13-23)18-4-3-5-20(14-18)28-16-27-15-24/h3-9,14-15,17H,10-13,16H2,1-2H3
InChIKeyZLCMGVWJHGCNCS-UHFFFAOYSA-N
XLogP2.49
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[2-phenyl-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid
CID 134132925
N-[(2R)-butan-2-yl]-4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonylbenzenesulfonamide
CID 1168465
methyl 2-[2-bromo-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetate
CID 59232305
1-(2-fluorophenyl)-4-(4-propan-2-yloxyphenyl)sulfonylpiperazine
CID 113076622
2-[2-(phenylcarbamoyl)-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid
CID 134157343
1-benzhydryl-4-(4-propan-2-yloxyphenyl)sulfonylpiperazine
CID 5260685
1-(2-chloro-3-pyridinyl)-4-(4-propan-2-yloxyphenyl)sulfonylpiperazine
CID 59232278
N,N-dimethyl-2-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]ethanamine
CID 113073649
1-(3-methoxyphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 7765612
2-[5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]-2-(pyridine-3-carbonylamino)phenoxy]acetic acid
CID 134154521
1-(3,4-difluorophenyl)sulfonyl-4-(3-methoxyphenyl)piperazine
CID 3700743
1-[(2-fluorophenyl)methyl]-4-(4-propan-2-yloxyphenyl)sulfonylpiperazine
CID 113074094

Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]methyl formate?
The IUPAC name of [3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]methyl formate (CID 159866796) is [3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]methyl formate.
What is the SMILES notation for [3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]methyl formate?
The canonical SMILES for [3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]methyl formate is CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3cccc(OCOC=O)c3)CC2)cc1.
What is the InChIKey of [3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]methyl formate?
The InChIKey is ZLCMGVWJHGCNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6S/c1-17(2)29-19-6-8-21(9-7-19)30(25,26)23-12-10-22(11-13-23)18-4-3-5-20(14-18)28-16-27-15-24/h3-9,14-15,17H,10-13,16H2,1-2H3.
What are the key properties of [3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]methyl formate?
[3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]methyl formate has a molecular weight of 434.51 g/mol, XLogP of 2.49, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]methyl formate is sourced from PubChem (CID 159866796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).