4-amino-1-methylsulfonylazepane-3-carbaldehyde

C8H16N2O3S — CID 174429979

IUPAC4-amino-1-methylsulfonylazepane-3-carbaldehyde
SMILESCS(=O)(=O)N1CCCC(N)C(C=O)C1
InChIInChI=1S/C8H16N2O3S/c1-14(12,13)10-4-2-3-8(9)7(5-10)6-11/h6-8H,2-5,9H2,1H3
InChIKeySTKHENXROBTOCF-UHFFFAOYSA-N
MW220.29 g/mol
LogP-0.82
Rot. Bonds2

About 4-amino-1-methylsulfonylazepane-3-carbaldehyde

4-amino-1-methylsulfonylazepane-3-carbaldehyde (PubChem CID 174429979) has the molecular formula C8H16N2O3S and a molecular weight of 220.29 g/mol. Its IUPAC name is 4-amino-1-methylsulfonylazepane-3-carbaldehyde.

Molecular Properties

Compound Name4-amino-1-methylsulfonylazepane-3-carbaldehyde
PubChem CID174429979
Molecular FormulaC8H16N2O3S
Molecular Weight220.29 g/mol
Exact Mass220.09
IUPAC Name4-amino-1-methylsulfonylazepane-3-carbaldehyde
SMILESCS(=O)(=O)N1CCCC(N)C(C=O)C1
InChIInChI=1S/C8H16N2O3S/c1-14(12,13)10-4-2-3-8(9)7(5-10)6-11/h6-8H,2-5,9H2,1H3
InChIKeySTKHENXROBTOCF-UHFFFAOYSA-N
XLogP-0.82
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 5-0.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-amino-1-methylsulfonylazepane-3-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-fluoro-1-methylsulfonylpiperidine-4-carbaldehyde
CID 175479281
(3S)-1-methylsulfonylpiperidin-3-ol
CID 51698302
1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-4-amine
CID 79605027
2-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclobutan-1-amine
CID 81014911
4-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-3-amine
CID 79612398
1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-4-amine;hydrochloride
CID 119908997
3-[(1-methylsulfonylpiperidin-3-yl)methoxy]cyclobutan-1-amine
CID 79610235
3-methyl-1-methylsulfonylpiperidin-4-amine
CID 67385582
(3R)-1-methylsulfonylpiperidine-3-carboxamide
CID 92512001
(3S)-1-methylsulfonylpyrrolidin-3-amine;hydrochloride
CID 66672546
cis-(1S,2S)-2-aminocyclohexane-1-carbaldehyde
CID 102087752
(3S,4R)-3-fluoro-1-methylsulfonylpiperidin-4-amine
CID 171582016

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-methylsulfonylazepane-3-carbaldehyde?
The IUPAC name of 4-amino-1-methylsulfonylazepane-3-carbaldehyde (CID 174429979) is 4-amino-1-methylsulfonylazepane-3-carbaldehyde.
What is the SMILES notation for 4-amino-1-methylsulfonylazepane-3-carbaldehyde?
The canonical SMILES for 4-amino-1-methylsulfonylazepane-3-carbaldehyde is CS(=O)(=O)N1CCCC(N)C(C=O)C1.
What is the InChIKey of 4-amino-1-methylsulfonylazepane-3-carbaldehyde?
The InChIKey is STKHENXROBTOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O3S/c1-14(12,13)10-4-2-3-8(9)7(5-10)6-11/h6-8H,2-5,9H2,1H3.
What are the key properties of 4-amino-1-methylsulfonylazepane-3-carbaldehyde?
4-amino-1-methylsulfonylazepane-3-carbaldehyde has a molecular weight of 220.29 g/mol, XLogP of -0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-methylsulfonylazepane-3-carbaldehyde is sourced from PubChem (CID 174429979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).