[4-(4-acetylpiperazin-1-yl)phenyl] 3-methyl-4-propan-2-yloxybenzenesulfonate

C22H28N2O5S — CID 39620694

IUPAC[4-(4-acetylpiperazin-1-yl)phenyl] 3-methyl-4-propan-2-yloxybenzenesulfonate
SMILESCC(=O)N1CCN(c2ccc(OS(=O)(=O)c3ccc(OC(C)C)c(C)c3)cc2)CC1
InChIInChI=1S/C22H28N2O5S/c1-16(2)28-22-10-9-21(15-17(22)3)30(26,27)29-20-7-5-19(6-8-20)24-13-11-23(12-14-24)18(4)25/h5-10,15-16H,11-14H2,1-4H3
InChIKeyXWCIRSPGPNPLHM-UHFFFAOYSA-N
MW432.54 g/mol
LogP3.22
Rot. Bonds6

About [4-(4-acetylpiperazin-1-yl)phenyl] 3-methyl-4-propan-2-yloxybenzenesulfonate

[4-(4-acetylpiperazin-1-yl)phenyl] 3-methyl-4-propan-2-yloxybenzenesulfonate (PubChem CID 39620694) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is [4-(4-acetylpiperazin-1-yl)phenyl] 3-methyl-4-propan-2-yloxybenzenesulfonate.

Molecular Properties

Compound Name[4-(4-acetylpiperazin-1-yl)phenyl] 3-methyl-4-propan-2-yloxybenzenesulfonate
PubChem CID39620694
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Name[4-(4-acetylpiperazin-1-yl)phenyl] 3-methyl-4-propan-2-yloxybenzenesulfonate
SMILESCC(=O)N1CCN(c2ccc(OS(=O)(=O)c3ccc(OC(C)C)c(C)c3)cc2)CC1
InChIInChI=1S/C22H28N2O5S/c1-16(2)28-22-10-9-21(15-17(22)3)30(26,27)29-20-7-5-19(6-8-20)24-13-11-23(12-14-24)18(4)25/h5-10,15-16H,11-14H2,1-4H3
InChIKeyXWCIRSPGPNPLHM-UHFFFAOYSA-N
XLogP3.22
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4-acetylphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate
CID 39617500
phenyl 3-methyl-4-propan-2-yloxybenzenesulfonate
CID 39617741
[4-(4-acetylpiperazin-1-yl)phenyl] 2-bromobenzenesulfonate
CID 31391128
(2R)-2-hydroxy-1-[4-(3-methyl-4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 97251654
1-[4-(3-methyl-4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110805532
1-[2-fluoro-4-[4-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]phenyl]ethanone
CID 11282648
(2-methoxy-4-methylphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate
CID 39620585
methyl 4-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799116
N-hydroxy-3-methyl-4-propan-2-yloxybenzenesulfonamide
CID 82294732
[4-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]phenyl] 4-methylbenzenesulfonate
CID 145112938
1-[4-[4-(1-sulfanylethyl)phenyl]piperazin-1-yl]ethanone
CID 163789596
[4-(4-acetylpiperazin-1-yl)phenyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 8867891

Frequently Asked Questions

What is the IUPAC name of [4-(4-acetylpiperazin-1-yl)phenyl] 3-methyl-4-propan-2-yloxybenzenesulfonate?
The IUPAC name of [4-(4-acetylpiperazin-1-yl)phenyl] 3-methyl-4-propan-2-yloxybenzenesulfonate (CID 39620694) is [4-(4-acetylpiperazin-1-yl)phenyl] 3-methyl-4-propan-2-yloxybenzenesulfonate.
What is the SMILES notation for [4-(4-acetylpiperazin-1-yl)phenyl] 3-methyl-4-propan-2-yloxybenzenesulfonate?
The canonical SMILES for [4-(4-acetylpiperazin-1-yl)phenyl] 3-methyl-4-propan-2-yloxybenzenesulfonate is CC(=O)N1CCN(c2ccc(OS(=O)(=O)c3ccc(OC(C)C)c(C)c3)cc2)CC1.
What is the InChIKey of [4-(4-acetylpiperazin-1-yl)phenyl] 3-methyl-4-propan-2-yloxybenzenesulfonate?
The InChIKey is XWCIRSPGPNPLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-16(2)28-22-10-9-21(15-17(22)3)30(26,27)29-20-7-5-19(6-8-20)24-13-11-23(12-14-24)18(4)25/h5-10,15-16H,11-14H2,1-4H3.
What are the key properties of [4-(4-acetylpiperazin-1-yl)phenyl] 3-methyl-4-propan-2-yloxybenzenesulfonate?
[4-(4-acetylpiperazin-1-yl)phenyl] 3-methyl-4-propan-2-yloxybenzenesulfonate has a molecular weight of 432.54 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-acetylpiperazin-1-yl)phenyl] 3-methyl-4-propan-2-yloxybenzenesulfonate is sourced from PubChem (CID 39620694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).