4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzaldehyde

C16H22N2O3S — CID 155923731

IUPAC4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzaldehyde
SMILESO=Cc1ccc(S(=O)(=O)N2CCC(N3CCCC3)CC2)cc1
InChIInChI=1S/C16H22N2O3S/c19-13-14-3-5-16(6-4-14)22(20,21)18-11-7-15(8-12-18)17-9-1-2-10-17/h3-6,13,15H,1-2,7-12H2
InChIKeyOBIKKFYXQXDQPX-UHFFFAOYSA-N
MW322.43 g/mol
LogP1.75
Rot. Bonds4

About 4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzaldehyde

4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzaldehyde (PubChem CID 155923731) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is 4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzaldehyde.

Molecular Properties

Compound Name4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzaldehyde
PubChem CID155923731
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzaldehyde
SMILESO=Cc1ccc(S(=O)(=O)N2CCC(N3CCCC3)CC2)cc1
InChIInChI=1S/C16H22N2O3S/c19-13-14-3-5-16(6-4-14)22(20,21)18-11-7-15(8-12-18)17-9-1-2-10-17/h3-6,13,15H,1-2,7-12H2
InChIKeyOBIKKFYXQXDQPX-UHFFFAOYSA-N
XLogP1.75
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.75
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-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzaldehyde?
The IUPAC name of 4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzaldehyde (CID 155923731) is 4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzaldehyde.
What is the SMILES notation for 4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzaldehyde?
The canonical SMILES for 4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzaldehyde is O=Cc1ccc(S(=O)(=O)N2CCC(N3CCCC3)CC2)cc1.
What is the InChIKey of 4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzaldehyde?
The InChIKey is OBIKKFYXQXDQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c19-13-14-3-5-16(6-4-14)22(20,21)18-11-7-15(8-12-18)17-9-1-2-10-17/h3-6,13,15H,1-2,7-12H2.
What are the key properties of 4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzaldehyde?
4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzaldehyde has a molecular weight of 322.43 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzaldehyde is sourced from PubChem (CID 155923731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).