1-(3-butoxypropylsulfamoyl)piperidine-3-carboxylic acid

C13H26N2O5S — CID 115596236

IUPAC1-(3-butoxypropylsulfamoyl)piperidine-3-carboxylic acid
SMILESCCCCOCCCNS(=O)(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C13H26N2O5S/c1-2-3-9-20-10-5-7-14-21(18,19)15-8-4-6-12(11-15)13(16)17/h12,14H,2-11H2,1H3,(H,16,17)
InChIKeyDTFHWLDYMXUHGG-UHFFFAOYSA-N
MW322.43 g/mol
LogP0.82
Rot. Bonds10

About 1-(3-butoxypropylsulfamoyl)piperidine-3-carboxylic acid

1-(3-butoxypropylsulfamoyl)piperidine-3-carboxylic acid (PubChem CID 115596236) has the molecular formula C13H26N2O5S and a molecular weight of 322.43 g/mol. Its IUPAC name is 1-(3-butoxypropylsulfamoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-butoxypropylsulfamoyl)piperidine-3-carboxylic acid
PubChem CID115596236
Molecular FormulaC13H26N2O5S
Molecular Weight322.43 g/mol
Exact Mass322.16
IUPAC Name1-(3-butoxypropylsulfamoyl)piperidine-3-carboxylic acid
SMILESCCCCOCCCNS(=O)(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C13H26N2O5S/c1-2-3-9-20-10-5-7-14-21(18,19)15-8-4-6-12(11-15)13(16)17/h12,14H,2-11H2,1H3,(H,16,17)
InChIKeyDTFHWLDYMXUHGG-UHFFFAOYSA-N
XLogP0.82
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(methanesulfonamido)propylsulfamoyl]piperidine-3-carboxylic acid
CID 106334906
(3S)-1-(2-methoxyethylsulfamoyl)piperidine-3-carboxylic acid
CID 104978646
1-(4-methylpentylsulfamoyl)piperidine-3-carboxylic acid
CID 54914300
1-(2-methylsulfanylethylsulfamoyl)piperidine-3-carboxylic acid
CID 60858603
1-(2-propan-2-yloxyethylsulfamoyl)piperidine-3-carboxylic acid
CID 104759129
1-(2-but-3-enoxyethylsulfamoyl)piperidine-3-carboxylic acid
CID 106395341
1-(3,3-dimethylbutylsulfamoyl)piperidine-3-carboxylic acid
CID 113227859
1-(octan-2-ylsulfamoyl)piperidine-3-carboxylic acid
CID 60859129
1-(ethoxysulfamoyl)piperidine-3-carboxylic acid
CID 62032210
1-(cyclohexylmethylsulfamoyl)piperidine-3-carboxylic acid
CID 60858431
1-(2-methylbutylsulfamoyl)piperidine-3-carboxylic acid
CID 62693713
1-(hexylsulfamoyl)piperidine-4-carboxylic acid
CID 60858433

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropylsulfamoyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(3-butoxypropylsulfamoyl)piperidine-3-carboxylic acid (CID 115596236) is 1-(3-butoxypropylsulfamoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-butoxypropylsulfamoyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(3-butoxypropylsulfamoyl)piperidine-3-carboxylic acid is CCCCOCCCNS(=O)(=O)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-(3-butoxypropylsulfamoyl)piperidine-3-carboxylic acid?
The InChIKey is DTFHWLDYMXUHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O5S/c1-2-3-9-20-10-5-7-14-21(18,19)15-8-4-6-12(11-15)13(16)17/h12,14H,2-11H2,1H3,(H,16,17).
What are the key properties of 1-(3-butoxypropylsulfamoyl)piperidine-3-carboxylic acid?
1-(3-butoxypropylsulfamoyl)piperidine-3-carboxylic acid has a molecular weight of 322.43 g/mol, XLogP of 0.82, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropylsulfamoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 115596236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).