4-[3-(4-methylpiperidin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde

C18H25N3O4S — CID 109063450

IUPAC4-[3-(4-methylpiperidin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde
SMILESCC1CCN(S(=O)(=O)c2cccc(C(=O)N3CCN(C=O)CC3)c2)CC1
InChIInChI=1S/C18H25N3O4S/c1-15-5-7-21(8-6-15)26(24,25)17-4-2-3-16(13-17)18(23)20-11-9-19(14-22)10-12-20/h2-4,13-15H,5-12H2,1H3
InChIKeyYGVOTXURRJISCM-UHFFFAOYSA-N
MW379.48 g/mol
LogP1.02
Rot. Bonds4

About 4-[3-(4-methylpiperidin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde

4-[3-(4-methylpiperidin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde (PubChem CID 109063450) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is 4-[3-(4-methylpiperidin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[3-(4-methylpiperidin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde
PubChem CID109063450
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC Name4-[3-(4-methylpiperidin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde
SMILESCC1CCN(S(=O)(=O)c2cccc(C(=O)N3CCN(C=O)CC3)c2)CC1
InChIInChI=1S/C18H25N3O4S/c1-15-5-7-21(8-6-15)26(24,25)17-4-2-3-16(13-17)18(23)20-11-9-19(14-22)10-12-20/h2-4,13-15H,5-12H2,1H3
InChIKeyYGVOTXURRJISCM-UHFFFAOYSA-N
XLogP1.02
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 51.02
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-methylpiperazin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde
CID 110408530
4-[3-(pyrrolidine-1-carbonyl)phenyl]sulfonylpiperazine-1-carbaldehyde
CID 109063117
4-[3-(4-ethylpiperazin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde
CID 109064308
[3-(4-benzylpiperazin-1-yl)sulfonylphenyl]-(4-methylpiperidin-1-yl)methanone
CID 29262036
[4-(benzenesulfonyl)piperazin-1-yl]-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]methanone
CID 55339492
1-[4-[3-(3-methylpiperidine-1-carbonyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 18280417
4-(3-propanoylphenyl)sulfonylpiperazine-1-carbaldehyde
CID 39447843
(2-methyl-2,3-dihydroindol-1-yl)-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 109063460
[3-(azepan-1-ylsulfonyl)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 24627712
N-cyclohexyl-3-(4-formylpiperazine-1-carbonyl)benzenesulfonamide
CID 109063352
azocan-1-yl-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 8502510
[3-(azetidin-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 142545287

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methylpiperidin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[3-(4-methylpiperidin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde (CID 109063450) is 4-[3-(4-methylpiperidin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[3-(4-methylpiperidin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[3-(4-methylpiperidin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde is CC1CCN(S(=O)(=O)c2cccc(C(=O)N3CCN(C=O)CC3)c2)CC1.
What is the InChIKey of 4-[3-(4-methylpiperidin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde?
The InChIKey is YGVOTXURRJISCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-15-5-7-21(8-6-15)26(24,25)17-4-2-3-16(13-17)18(23)20-11-9-19(14-22)10-12-20/h2-4,13-15H,5-12H2,1H3.
What are the key properties of 4-[3-(4-methylpiperidin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde?
4-[3-(4-methylpiperidin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde has a molecular weight of 379.48 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methylpiperidin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 109063450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).