1-(2-prop-2-ynylsulfanylethylsulfamoyl)piperidine-3-carboxylic acid

C11H18N2O4S2 — CID 114187438

IUPAC1-(2-prop-2-ynylsulfanylethylsulfamoyl)piperidine-3-carboxylic acid
SMILESC#CCSCCNS(=O)(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C11H18N2O4S2/c1-2-7-18-8-5-12-19(16,17)13-6-3-4-10(9-13)11(14)15/h1,10,12H,3-9H2,(H,14,15)
InChIKeyDGBXDLYKUOYOBX-UHFFFAOYSA-N
MW306.41 g/mol
LogP-0.02
Rot. Bonds7

About 1-(2-prop-2-ynylsulfanylethylsulfamoyl)piperidine-3-carboxylic acid

1-(2-prop-2-ynylsulfanylethylsulfamoyl)piperidine-3-carboxylic acid (PubChem CID 114187438) has the molecular formula C11H18N2O4S2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-(2-prop-2-ynylsulfanylethylsulfamoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-prop-2-ynylsulfanylethylsulfamoyl)piperidine-3-carboxylic acid
PubChem CID114187438
Molecular FormulaC11H18N2O4S2
Molecular Weight306.41 g/mol
Exact Mass306.07
IUPAC Name1-(2-prop-2-ynylsulfanylethylsulfamoyl)piperidine-3-carboxylic acid
SMILESC#CCSCCNS(=O)(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C11H18N2O4S2/c1-2-7-18-8-5-12-19(16,17)13-6-3-4-10(9-13)11(14)15/h1,10,12H,3-9H2,(H,14,15)
InChIKeyDGBXDLYKUOYOBX-UHFFFAOYSA-N
XLogP-0.02
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2-prop-2-ynylsulfanylethylsulfamoyl)piperidine-3-carboxylic acid 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

1-(2-methylsulfanylethylsulfamoyl)piperidine-3-carboxylic acid
CID 60858603
1-(3,3-dimethylbutylsulfamoyl)piperidine-3-carboxylic acid
CID 113227859
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-propan-2-yloxyethylsulfamoyl)piperidine-3-carboxylic acid
CID 104759129
1-(2-piperazin-1-ylethylsulfamoyl)piperidine-3-carboxylic acid
CID 61403789
1-(cyclohexylmethylsulfamoyl)piperidine-3-carboxylic acid
CID 60858431
1-(2-methylbutylsulfamoyl)piperidine-3-carboxylic acid
CID 62693713
1-(3-butoxypropylsulfamoyl)piperidine-3-carboxylic acid
CID 115596236
1-[(4-hydroxy-2-methylbutyl)sulfamoyl]piperidine-3-carboxylic acid
CID 66091534
1-[(4-hydroxycyclohexyl)methylsulfamoyl]piperidine-3-carboxylic acid
CID 106120655

Frequently Asked Questions

What is the IUPAC name of 1-(2-prop-2-ynylsulfanylethylsulfamoyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(2-prop-2-ynylsulfanylethylsulfamoyl)piperidine-3-carboxylic acid (CID 114187438) is 1-(2-prop-2-ynylsulfanylethylsulfamoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-prop-2-ynylsulfanylethylsulfamoyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(2-prop-2-ynylsulfanylethylsulfamoyl)piperidine-3-carboxylic acid is C#CCSCCNS(=O)(=O)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-(2-prop-2-ynylsulfanylethylsulfamoyl)piperidine-3-carboxylic acid?
The InChIKey is DGBXDLYKUOYOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4S2/c1-2-7-18-8-5-12-19(16,17)13-6-3-4-10(9-13)11(14)15/h1,10,12H,3-9H2,(H,14,15).
What are the key properties of 1-(2-prop-2-ynylsulfanylethylsulfamoyl)piperidine-3-carboxylic acid?
1-(2-prop-2-ynylsulfanylethylsulfamoyl)piperidine-3-carboxylic acid has a molecular weight of 306.41 g/mol, XLogP of -0.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-prop-2-ynylsulfanylethylsulfamoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 114187438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).