4-[4-(azepane-1-carbonyl)phenyl]sulfonylpiperazine-1-carbaldehyde

C18H25N3O4S — CID 3228866

IUPAC4-[4-(azepane-1-carbonyl)phenyl]sulfonylpiperazine-1-carbaldehyde
SMILESO=CN1CCN(S(=O)(=O)c2ccc(C(=O)N3CCCCCC3)cc2)CC1
InChIInChI=1S/C18H25N3O4S/c22-15-19-11-13-21(14-12-19)26(24,25)17-7-5-16(6-8-17)18(23)20-9-3-1-2-4-10-20/h5-8,15H,1-4,9-14H2
InChIKeyJABBRKIECFFONU-UHFFFAOYSA-N
MW379.48 g/mol
LogP1.17
Rot. Bonds4

About 4-[4-(azepane-1-carbonyl)phenyl]sulfonylpiperazine-1-carbaldehyde

4-[4-(azepane-1-carbonyl)phenyl]sulfonylpiperazine-1-carbaldehyde (PubChem CID 3228866) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is 4-[4-(azepane-1-carbonyl)phenyl]sulfonylpiperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[4-(azepane-1-carbonyl)phenyl]sulfonylpiperazine-1-carbaldehyde
PubChem CID3228866
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC Name4-[4-(azepane-1-carbonyl)phenyl]sulfonylpiperazine-1-carbaldehyde
SMILESO=CN1CCN(S(=O)(=O)c2ccc(C(=O)N3CCCCCC3)cc2)CC1
InChIInChI=1S/C18H25N3O4S/c22-15-19-11-13-21(14-12-19)26(24,25)17-7-5-16(6-8-17)18(23)20-9-3-1-2-4-10-20/h5-8,15H,1-4,9-14H2
InChIKeyJABBRKIECFFONU-UHFFFAOYSA-N
XLogP1.17
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 ≤ 51.17
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-(azepan-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 2444296
piperidin-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 799715
4-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperazine-1-carbaldehyde
CID 1433317
4-[3-(pyrrolidine-1-carbonyl)phenyl]sulfonylpiperazine-1-carbaldehyde
CID 109063117
4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazine-1-carbaldehyde
CID 109044219
4-(4-methylsulfonylbenzoyl)piperazine-1-carbaldehyde
CID 110764797
[4-(benzenesulfonyl)piperazin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 110347167
[4-(2-hydroxybenzoyl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 55646192
(4-piperidin-1-ylsulfonylphenyl)-(4-prop-2-enylpiperazin-1-yl)methanone
CID 113072709
[4-(benzenesulfonyl)piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 9495959
N-cyclopropyl-4-(4-formylpiperazin-1-yl)sulfonylbenzamide
CID 109058274
(4-methylsulfonylpiperidin-1-yl)-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 90585194

Frequently Asked Questions

What is the IUPAC name of 4-[4-(azepane-1-carbonyl)phenyl]sulfonylpiperazine-1-carbaldehyde?
The IUPAC name of 4-[4-(azepane-1-carbonyl)phenyl]sulfonylpiperazine-1-carbaldehyde (CID 3228866) is 4-[4-(azepane-1-carbonyl)phenyl]sulfonylpiperazine-1-carbaldehyde.
What is the SMILES notation for 4-[4-(azepane-1-carbonyl)phenyl]sulfonylpiperazine-1-carbaldehyde?
The canonical SMILES for 4-[4-(azepane-1-carbonyl)phenyl]sulfonylpiperazine-1-carbaldehyde is O=CN1CCN(S(=O)(=O)c2ccc(C(=O)N3CCCCCC3)cc2)CC1.
What is the InChIKey of 4-[4-(azepane-1-carbonyl)phenyl]sulfonylpiperazine-1-carbaldehyde?
The InChIKey is JABBRKIECFFONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4S/c22-15-19-11-13-21(14-12-19)26(24,25)17-7-5-16(6-8-17)18(23)20-9-3-1-2-4-10-20/h5-8,15H,1-4,9-14H2.
What are the key properties of 4-[4-(azepane-1-carbonyl)phenyl]sulfonylpiperazine-1-carbaldehyde?
4-[4-(azepane-1-carbonyl)phenyl]sulfonylpiperazine-1-carbaldehyde has a molecular weight of 379.48 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(azepane-1-carbonyl)phenyl]sulfonylpiperazine-1-carbaldehyde is sourced from PubChem (CID 3228866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).