4-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzaldehyde

C14H20N2O3S — CID 155923740

IUPAC4-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzaldehyde
SMILESCC(C)N1CCN(S(=O)(=O)c2ccc(C=O)cc2)CC1
InChIInChI=1S/C14H20N2O3S/c1-12(2)15-7-9-16(10-8-15)20(18,19)14-5-3-13(11-17)4-6-14/h3-6,11-12H,7-10H2,1-2H3
InChIKeyKXGWDCYDOVLUHC-UHFFFAOYSA-N
MW296.39 g/mol
LogP1.21
Rot. Bonds4

About 4-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzaldehyde

4-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzaldehyde (PubChem CID 155923740) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 4-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzaldehyde.

Molecular Properties

Compound Name4-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzaldehyde
PubChem CID155923740
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name4-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzaldehyde
SMILESCC(C)N1CCN(S(=O)(=O)c2ccc(C=O)cc2)CC1
InChIInChI=1S/C14H20N2O3S/c1-12(2)15-7-9-16(10-8-15)20(18,19)14-5-3-13(11-17)4-6-14/h3-6,11-12H,7-10H2,1-2H3
InChIKeyKXGWDCYDOVLUHC-UHFFFAOYSA-N
XLogP1.21
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzaldehyde?
The IUPAC name of 4-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzaldehyde (CID 155923740) is 4-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzaldehyde.
What is the SMILES notation for 4-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzaldehyde?
The canonical SMILES for 4-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzaldehyde is CC(C)N1CCN(S(=O)(=O)c2ccc(C=O)cc2)CC1.
What is the InChIKey of 4-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzaldehyde?
The InChIKey is KXGWDCYDOVLUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-12(2)15-7-9-16(10-8-15)20(18,19)14-5-3-13(11-17)4-6-14/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of 4-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzaldehyde?
4-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzaldehyde has a molecular weight of 296.39 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzaldehyde is sourced from PubChem (CID 155923740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).