4-(3-propanoylphenyl)sulfonylpiperazine-1-carbaldehyde

C14H18N2O4S — CID 39447843

IUPAC4-(3-propanoylphenyl)sulfonylpiperazine-1-carbaldehyde
SMILESCCC(=O)c1cccc(S(=O)(=O)N2CCN(C=O)CC2)c1
InChIInChI=1S/C14H18N2O4S/c1-2-14(18)12-4-3-5-13(10-12)21(19,20)16-8-6-15(11-17)7-9-16/h3-5,10-11H,2,6-9H2,1H3
InChIKeyUTDMVEYMWIFNLJ-UHFFFAOYSA-N
MW310.38 g/mol
LogP0.74
Rot. Bonds5

About 4-(3-propanoylphenyl)sulfonylpiperazine-1-carbaldehyde

4-(3-propanoylphenyl)sulfonylpiperazine-1-carbaldehyde (PubChem CID 39447843) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 4-(3-propanoylphenyl)sulfonylpiperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-(3-propanoylphenyl)sulfonylpiperazine-1-carbaldehyde
PubChem CID39447843
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name4-(3-propanoylphenyl)sulfonylpiperazine-1-carbaldehyde
SMILESCCC(=O)c1cccc(S(=O)(=O)N2CCN(C=O)CC2)c1
InChIInChI=1S/C14H18N2O4S/c1-2-14(18)12-4-3-5-13(10-12)21(19,20)16-8-6-15(11-17)7-9-16/h3-5,10-11H,2,6-9H2,1H3
InChIKeyUTDMVEYMWIFNLJ-UHFFFAOYSA-N
XLogP0.74
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.74
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-[3-(4-ethylpiperazin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde
CID 109064308
1-[3-(4-ethylpiperidin-1-yl)sulfonylphenyl]propan-1-one
CID 61253737
4-[3-(pyrrolidine-1-carbonyl)phenyl]sulfonylpiperazine-1-carbaldehyde
CID 109063117
4-[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde
CID 110408530
3-(4-formylpiperazin-1-yl)sulfonyl-N-(2-methylpropyl)benzamide
CID 109062779
1-[3-(1,4-diazepan-1-ylsulfonyl)phenyl]propan-1-one
CID 119963642
1-[3-(4-methoxypiperidin-1-yl)sulfonylphenyl]propan-1-one
CID 60873455
4-[3-(4-methylpiperidin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde
CID 109063450
1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]propan-1-one
CID 60872098
2-amino-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 82092572
3-propanoylbenzenesulfonic acid
CID 148597255
1-[3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylphenyl]propan-1-one
CID 115965497

Frequently Asked Questions

What is the IUPAC name of 4-(3-propanoylphenyl)sulfonylpiperazine-1-carbaldehyde?
The IUPAC name of 4-(3-propanoylphenyl)sulfonylpiperazine-1-carbaldehyde (CID 39447843) is 4-(3-propanoylphenyl)sulfonylpiperazine-1-carbaldehyde.
What is the SMILES notation for 4-(3-propanoylphenyl)sulfonylpiperazine-1-carbaldehyde?
The canonical SMILES for 4-(3-propanoylphenyl)sulfonylpiperazine-1-carbaldehyde is CCC(=O)c1cccc(S(=O)(=O)N2CCN(C=O)CC2)c1.
What is the InChIKey of 4-(3-propanoylphenyl)sulfonylpiperazine-1-carbaldehyde?
The InChIKey is UTDMVEYMWIFNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-2-14(18)12-4-3-5-13(10-12)21(19,20)16-8-6-15(11-17)7-9-16/h3-5,10-11H,2,6-9H2,1H3.
What are the key properties of 4-(3-propanoylphenyl)sulfonylpiperazine-1-carbaldehyde?
4-(3-propanoylphenyl)sulfonylpiperazine-1-carbaldehyde has a molecular weight of 310.38 g/mol, XLogP of 0.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-propanoylphenyl)sulfonylpiperazine-1-carbaldehyde is sourced from PubChem (CID 39447843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).