4-[6-[methyl(prop-2-enyl)amino]hexoxy]piperidine-1-sulfonic acid

C15H30N2O4S — CID 22279392

IUPAC4-[6-[methyl(prop-2-enyl)amino]hexoxy]piperidine-1-sulfonic acid
SMILESC=CCN(C)CCCCCCOC1CCN(S(=O)(=O)O)CC1
InChIInChI=1S/C15H30N2O4S/c1-3-10-16(2)11-6-4-5-7-14-21-15-8-12-17(13-9-15)22(18,19)20/h3,15H,1,4-14H2,2H3,(H,18,19,20)
InChIKeyUAKZVTIDBPLLRY-UHFFFAOYSA-N
MW334.48 g/mol
LogP1.95
Rot. Bonds11

About 4-[6-[methyl(prop-2-enyl)amino]hexoxy]piperidine-1-sulfonic acid

4-[6-[methyl(prop-2-enyl)amino]hexoxy]piperidine-1-sulfonic acid (PubChem CID 22279392) has the molecular formula C15H30N2O4S and a molecular weight of 334.48 g/mol. Its IUPAC name is 4-[6-[methyl(prop-2-enyl)amino]hexoxy]piperidine-1-sulfonic acid.

Molecular Properties

Compound Name4-[6-[methyl(prop-2-enyl)amino]hexoxy]piperidine-1-sulfonic acid
PubChem CID22279392
Molecular FormulaC15H30N2O4S
Molecular Weight334.48 g/mol
Exact Mass334.19
IUPAC Name4-[6-[methyl(prop-2-enyl)amino]hexoxy]piperidine-1-sulfonic acid
SMILESC=CCN(C)CCCCCCOC1CCN(S(=O)(=O)O)CC1
InChIInChI=1S/C15H30N2O4S/c1-3-10-16(2)11-6-4-5-7-14-21-15-8-12-17(13-9-15)22(18,19)20/h3,15H,1,4-14H2,2H3,(H,18,19,20)
InChIKeyUAKZVTIDBPLLRY-UHFFFAOYSA-N
XLogP1.95
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.48
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[6-[methyl(pentyl)amino]hexoxy]piperidine-1-sulfonic acid
CID 70012762
4-[6-[methyl(prop-2-enyl)amino]hexoxy]-N-phenylpiperidine-1-sulfonamide
CID 10179715
N-(4-methoxyphenyl)-4-[6-[methyl(prop-2-enyl)amino]hexoxy]piperidine-1-sulfonamide
CID 91525905
tert-butyl N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]carbamate
CID 69197678
1-methyl-3-(4-methylphenyl)-1-[4-[7-[methyl(prop-2-enyl)amino]heptoxy]cyclohexyl]urea
CID 22567913
[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]methylbenzene
CID 69195620
4-acetyl-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]benzamide
CID 22568006
1-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]-4-(trifluoromethyl)benzene
CID 69199165
2-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]cyclohexyl]sulfamoyl]amino]ethylbenzene
CID 69199802
1,2-difluoro-4-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]cyclohexyl]sulfamoyl]amino]benzene
CID 69195628
(4-bromophenyl) N-methyl-N-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]carbamate
CID 69194887
(4-chlorophenyl) N-methyl-N-[4-[3-[methyl(prop-2-enyl)amino]propoxy]cyclohexyl]carbamate
CID 69194947

Frequently Asked Questions

What is the IUPAC name of 4-[6-[methyl(prop-2-enyl)amino]hexoxy]piperidine-1-sulfonic acid?
The IUPAC name of 4-[6-[methyl(prop-2-enyl)amino]hexoxy]piperidine-1-sulfonic acid (CID 22279392) is 4-[6-[methyl(prop-2-enyl)amino]hexoxy]piperidine-1-sulfonic acid.
What is the SMILES notation for 4-[6-[methyl(prop-2-enyl)amino]hexoxy]piperidine-1-sulfonic acid?
The canonical SMILES for 4-[6-[methyl(prop-2-enyl)amino]hexoxy]piperidine-1-sulfonic acid is C=CCN(C)CCCCCCOC1CCN(S(=O)(=O)O)CC1.
What is the InChIKey of 4-[6-[methyl(prop-2-enyl)amino]hexoxy]piperidine-1-sulfonic acid?
The InChIKey is UAKZVTIDBPLLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O4S/c1-3-10-16(2)11-6-4-5-7-14-21-15-8-12-17(13-9-15)22(18,19)20/h3,15H,1,4-14H2,2H3,(H,18,19,20).
What are the key properties of 4-[6-[methyl(prop-2-enyl)amino]hexoxy]piperidine-1-sulfonic acid?
4-[6-[methyl(prop-2-enyl)amino]hexoxy]piperidine-1-sulfonic acid has a molecular weight of 334.48 g/mol, XLogP of 1.95, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[methyl(prop-2-enyl)amino]hexoxy]piperidine-1-sulfonic acid is sourced from PubChem (CID 22279392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).