4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylpiperazine-1-carbaldehyde

C15H22N2O4S — CID 110757738

IUPAC4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylpiperazine-1-carbaldehyde
SMILESCC(C)(C)Oc1ccc(S(=O)(=O)N2CCN(C=O)CC2)cc1
InChIInChI=1S/C15H22N2O4S/c1-15(2,3)21-13-4-6-14(7-5-13)22(19,20)17-10-8-16(12-18)9-11-17/h4-7,12H,8-11H2,1-3H3
InChIKeyCSXMJXDUCGKOSR-UHFFFAOYSA-N
MW326.42 g/mol
LogP1.33
Rot. Bonds4

About 4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylpiperazine-1-carbaldehyde

4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylpiperazine-1-carbaldehyde (PubChem CID 110757738) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is 4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylpiperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylpiperazine-1-carbaldehyde
PubChem CID110757738
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylpiperazine-1-carbaldehyde
SMILESCC(C)(C)Oc1ccc(S(=O)(=O)N2CCN(C=O)CC2)cc1
InChIInChI=1S/C15H22N2O4S/c1-15(2,3)21-13-4-6-14(7-5-13)22(19,20)17-10-8-16(12-18)9-11-17/h4-7,12H,8-11H2,1-3H3
InChIKeyCSXMJXDUCGKOSR-UHFFFAOYSA-N
XLogP1.33
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperazine-1-carbaldehyde
CID 1433317
cyclopropyl-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylpiperazin-1-yl]methanone
CID 110817546
4-[4-(azepane-1-carbonyl)phenyl]sulfonylpiperazine-1-carbaldehyde
CID 3228866
4-(3-fluoro-4-propan-2-yloxyphenyl)sulfonylpiperazine-1-carbaldehyde
CID 110758217
1-tert-butyl-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 113074890
N-cyclopropyl-4-(4-formylpiperazin-1-yl)sulfonylbenzamide
CID 109058274
4-(2-bromophenyl)sulfonylpiperazine-1-carbaldehyde
CID 3858856
4-(4-formylpiperazin-1-yl)sulfonyl-N-(2-methoxyphenyl)benzamide
CID 19258158
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbaldehyde
CID 110757540
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 17191308
1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-4-ium
CID 2079401
4-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]piperazine-1-carbaldehyde
CID 113098087

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylpiperazine-1-carbaldehyde?
The IUPAC name of 4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylpiperazine-1-carbaldehyde (CID 110757738) is 4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylpiperazine-1-carbaldehyde.
What is the SMILES notation for 4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylpiperazine-1-carbaldehyde?
The canonical SMILES for 4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylpiperazine-1-carbaldehyde is CC(C)(C)Oc1ccc(S(=O)(=O)N2CCN(C=O)CC2)cc1.
What is the InChIKey of 4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylpiperazine-1-carbaldehyde?
The InChIKey is CSXMJXDUCGKOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-15(2,3)21-13-4-6-14(7-5-13)22(19,20)17-10-8-16(12-18)9-11-17/h4-7,12H,8-11H2,1-3H3.
What are the key properties of 4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylpiperazine-1-carbaldehyde?
4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylpiperazine-1-carbaldehyde has a molecular weight of 326.42 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylpiperazine-1-carbaldehyde is sourced from PubChem (CID 110757738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).