1-(2-methylsulfanylethylsulfamoyl)piperidine-3-carboxylic acid

C9H18N2O4S2 — CID 60858603

IUPAC1-(2-methylsulfanylethylsulfamoyl)piperidine-3-carboxylic acid
SMILESCSCCNS(=O)(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C9H18N2O4S2/c1-16-6-4-10-17(14,15)11-5-2-3-8(7-11)9(12)13/h8,10H,2-7H2,1H3,(H,12,13)
InChIKeyHBQICATVVNRPCI-UHFFFAOYSA-N
MW282.39 g/mol
LogP-0.02
Rot. Bonds6

About 1-(2-methylsulfanylethylsulfamoyl)piperidine-3-carboxylic acid

1-(2-methylsulfanylethylsulfamoyl)piperidine-3-carboxylic acid (PubChem CID 60858603) has the molecular formula C9H18N2O4S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is 1-(2-methylsulfanylethylsulfamoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylsulfanylethylsulfamoyl)piperidine-3-carboxylic acid
PubChem CID60858603
Molecular FormulaC9H18N2O4S2
Molecular Weight282.39 g/mol
Exact Mass282.07
IUPAC Name1-(2-methylsulfanylethylsulfamoyl)piperidine-3-carboxylic acid
SMILESCSCCNS(=O)(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C9H18N2O4S2/c1-16-6-4-10-17(14,15)11-5-2-3-8(7-11)9(12)13/h8,10H,2-7H2,1H3,(H,12,13)
InChIKeyHBQICATVVNRPCI-UHFFFAOYSA-N
XLogP-0.02
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
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'}

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Related Compounds

1-[3-(methanesulfonamido)propylsulfamoyl]piperidine-3-carboxylic acid
CID 106334906
1-(4-methylpentylsulfamoyl)piperidine-3-carboxylic acid
CID 54914300
1-(2-prop-2-ynylsulfanylethylsulfamoyl)piperidine-3-carboxylic acid
CID 114187438
(3S)-1-(2-methoxyethylsulfamoyl)piperidine-3-carboxylic acid
CID 104978646
1-(3,3-dimethylbutylsulfamoyl)piperidine-3-carboxylic acid
CID 113227859
1-(3-butoxypropylsulfamoyl)piperidine-3-carboxylic acid
CID 115596236
1-(2-propan-2-yloxyethylsulfamoyl)piperidine-3-carboxylic acid
CID 104759129
3-(aminomethyl)-N-(2-methylsulfanylethyl)piperidine-1-sulfonamide
CID 106063540
1-[(3-methyl-2-propan-2-ylbutyl)sulfamoyl]piperidine-3-carboxylic acid
CID 102903673
N-(2-methylsulfanylethyl)-3-(propylaminomethyl)piperidine-1-sulfonamide
CID 106063829
1-(2-piperazin-1-ylethylsulfamoyl)piperidine-3-carboxylic acid
CID 61403789
1-(cyclohexylmethylsulfamoyl)piperidine-3-carboxylic acid
CID 60858431

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanylethylsulfamoyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(2-methylsulfanylethylsulfamoyl)piperidine-3-carboxylic acid (CID 60858603) is 1-(2-methylsulfanylethylsulfamoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-methylsulfanylethylsulfamoyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(2-methylsulfanylethylsulfamoyl)piperidine-3-carboxylic acid is CSCCNS(=O)(=O)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-(2-methylsulfanylethylsulfamoyl)piperidine-3-carboxylic acid?
The InChIKey is HBQICATVVNRPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4S2/c1-16-6-4-10-17(14,15)11-5-2-3-8(7-11)9(12)13/h8,10H,2-7H2,1H3,(H,12,13).
What are the key properties of 1-(2-methylsulfanylethylsulfamoyl)piperidine-3-carboxylic acid?
1-(2-methylsulfanylethylsulfamoyl)piperidine-3-carboxylic acid has a molecular weight of 282.39 g/mol, XLogP of -0.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylethylsulfamoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 60858603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).