N-[(3R)-piperidin-3-yl]but-3-ene-1-sulfonamide;hydrochloride

C9H19ClN2O2S — CID 120723752

IUPACN-[(3R)-piperidin-3-yl]but-3-ene-1-sulfonamide;hydrochloride
SMILESC=CCCS(=O)(=O)N[C@@H]1CCCNC1.Cl
InChIInChI=1S/C9H18N2O2S.ClH/c1-2-3-7-14(12,13)11-9-5-4-6-10-8-9;/h2,9-11H,1,3-8H2;1H/t9-;/m1./s1
InChIKeyGJFBEPGYTZKRQM-SBSPUUFOSA-N
MW254.78 g/mol
LogP0.66
Rot. Bonds5

About N-[(3R)-piperidin-3-yl]but-3-ene-1-sulfonamide;hydrochloride

N-[(3R)-piperidin-3-yl]but-3-ene-1-sulfonamide;hydrochloride (PubChem CID 120723752) has the molecular formula C9H19ClN2O2S and a molecular weight of 254.78 g/mol. Its IUPAC name is N-[(3R)-piperidin-3-yl]but-3-ene-1-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[(3R)-piperidin-3-yl]but-3-ene-1-sulfonamide;hydrochloride
PubChem CID120723752
Molecular FormulaC9H19ClN2O2S
Molecular Weight254.78 g/mol
Exact Mass254.09
IUPAC NameN-[(3R)-piperidin-3-yl]but-3-ene-1-sulfonamide;hydrochloride
SMILESC=CCCS(=O)(=O)N[C@@H]1CCCNC1.Cl
InChIInChI=1S/C9H18N2O2S.ClH/c1-2-3-7-14(12,13)11-9-5-4-6-10-8-9;/h2,9-11H,1,3-8H2;1H/t9-;/m1./s1
InChIKeyGJFBEPGYTZKRQM-SBSPUUFOSA-N
XLogP0.66
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.78
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-piperidin-3-yl]but-3-ene-1-sulfonamide;hydrochloride?
The IUPAC name of N-[(3R)-piperidin-3-yl]but-3-ene-1-sulfonamide;hydrochloride (CID 120723752) is N-[(3R)-piperidin-3-yl]but-3-ene-1-sulfonamide;hydrochloride.
What is the SMILES notation for N-[(3R)-piperidin-3-yl]but-3-ene-1-sulfonamide;hydrochloride?
The canonical SMILES for N-[(3R)-piperidin-3-yl]but-3-ene-1-sulfonamide;hydrochloride is C=CCCS(=O)(=O)N[C@@H]1CCCNC1.Cl.
What is the InChIKey of N-[(3R)-piperidin-3-yl]but-3-ene-1-sulfonamide;hydrochloride?
The InChIKey is GJFBEPGYTZKRQM-SBSPUUFOSA-N. The full InChI is InChI=1S/C9H18N2O2S.ClH/c1-2-3-7-14(12,13)11-9-5-4-6-10-8-9;/h2,9-11H,1,3-8H2;1H/t9-;/m1./s1.
What are the key properties of N-[(3R)-piperidin-3-yl]but-3-ene-1-sulfonamide;hydrochloride?
N-[(3R)-piperidin-3-yl]but-3-ene-1-sulfonamide;hydrochloride has a molecular weight of 254.78 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-piperidin-3-yl]but-3-ene-1-sulfonamide;hydrochloride is sourced from PubChem (CID 120723752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).