4-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperazine-1-carbaldehyde

C17H25N3O5S2 — CID 1433317

IUPAC4-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperazine-1-carbaldehyde
SMILESO=CN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1
InChIInChI=1S/C17H25N3O5S2/c21-15-18-11-13-20(14-12-18)27(24,25)17-7-5-16(6-8-17)26(22,23)19-9-3-1-2-4-10-19/h5-8,15H,1-4,9-14H2
InChIKeyOHMXVPDXMBOBFQ-UHFFFAOYSA-N
MW415.54 g/mol
LogP0.71
Rot. Bonds5

About 4-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperazine-1-carbaldehyde

4-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperazine-1-carbaldehyde (PubChem CID 1433317) has the molecular formula C17H25N3O5S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 4-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperazine-1-carbaldehyde
PubChem CID1433317
Molecular FormulaC17H25N3O5S2
Molecular Weight415.54 g/mol
Exact Mass415.12
IUPAC Name4-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperazine-1-carbaldehyde
SMILESO=CN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1
InChIInChI=1S/C17H25N3O5S2/c21-15-18-11-13-20(14-12-18)27(24,25)17-7-5-16(6-8-17)26(22,23)19-9-3-1-2-4-10-19/h5-8,15H,1-4,9-14H2
InChIKeyOHMXVPDXMBOBFQ-UHFFFAOYSA-N
XLogP0.71
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(azepane-1-carbonyl)phenyl]sulfonylpiperazine-1-carbaldehyde
CID 3228866
4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylpiperazine-1-carbaldehyde
CID 110757738
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
(4-piperidin-1-ylsulfonylphenyl)phosphane
CID 142954366
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbaldehyde
CID 110757540
4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbaldehyde
CID 3872116
1-[4-(4-methylphenyl)phenyl]sulfonylazepane
CID 852205
4-(azocan-1-ylsulfonyl)benzoic acid
CID 23604687
N-cyclopropyl-4-(4-formylpiperazin-1-yl)sulfonylbenzamide
CID 109058274
1-(4-phenoxyphenyl)sulfonylpiperidine
CID 779936
1-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane
CID 1167101
1,3-bis(benzenesulfonyl)-1,3-diazocane
CID 13382390

Frequently Asked Questions

What is the IUPAC name of 4-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperazine-1-carbaldehyde?
The IUPAC name of 4-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperazine-1-carbaldehyde (CID 1433317) is 4-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperazine-1-carbaldehyde.
What is the SMILES notation for 4-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperazine-1-carbaldehyde?
The canonical SMILES for 4-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperazine-1-carbaldehyde is O=CN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1.
What is the InChIKey of 4-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperazine-1-carbaldehyde?
The InChIKey is OHMXVPDXMBOBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O5S2/c21-15-18-11-13-20(14-12-18)27(24,25)17-7-5-16(6-8-17)26(22,23)19-9-3-1-2-4-10-19/h5-8,15H,1-4,9-14H2.
What are the key properties of 4-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperazine-1-carbaldehyde?
4-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperazine-1-carbaldehyde has a molecular weight of 415.54 g/mol, XLogP of 0.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperazine-1-carbaldehyde is sourced from PubChem (CID 1433317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).