(3S)-N-ethyl-3-(hydroxymethyl)-N-methyl-3-(3-methylbut-2-enyl)piperidine-1-sulfonamide

C14H28N2O3S — CID 97132807

IUPAC(3S)-N-ethyl-3-(hydroxymethyl)-N-methyl-3-(3-methylbut-2-enyl)piperidine-1-sulfonamide
SMILESCCN(C)S(=O)(=O)N1CCC[C@](CO)(CC=C(C)C)C1
InChIInChI=1S/C14H28N2O3S/c1-5-15(4)20(18,19)16-10-6-8-14(11-16,12-17)9-7-13(2)3/h7,17H,5-6,8-12H2,1-4H3/t14-/m0/s1
InChIKeyLAPWEUYDENKWFU-AWEZNQCLSA-N
MW304.46 g/mol
LogP1.61
Rot. Bonds6

About (3S)-N-ethyl-3-(hydroxymethyl)-N-methyl-3-(3-methylbut-2-enyl)piperidine-1-sulfonamide

(3S)-N-ethyl-3-(hydroxymethyl)-N-methyl-3-(3-methylbut-2-enyl)piperidine-1-sulfonamide (PubChem CID 97132807) has the molecular formula C14H28N2O3S and a molecular weight of 304.46 g/mol. Its IUPAC name is (3S)-N-ethyl-3-(hydroxymethyl)-N-methyl-3-(3-methylbut-2-enyl)piperidine-1-sulfonamide.

Molecular Properties

Compound Name(3S)-N-ethyl-3-(hydroxymethyl)-N-methyl-3-(3-methylbut-2-enyl)piperidine-1-sulfonamide
PubChem CID97132807
Molecular FormulaC14H28N2O3S
Molecular Weight304.46 g/mol
Exact Mass304.18
IUPAC Name(3S)-N-ethyl-3-(hydroxymethyl)-N-methyl-3-(3-methylbut-2-enyl)piperidine-1-sulfonamide
SMILESCCN(C)S(=O)(=O)N1CCC[C@](CO)(CC=C(C)C)C1
InChIInChI=1S/C14H28N2O3S/c1-5-15(4)20(18,19)16-10-6-8-14(11-16,12-17)9-7-13(2)3/h7,17H,5-6,8-12H2,1-4H3/t14-/m0/s1
InChIKeyLAPWEUYDENKWFU-AWEZNQCLSA-N
XLogP1.61
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 51.61
H-Bond Donors ≤ 51
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 (3S)-N-ethyl-3-(hydroxymethyl)-N-methyl-3-(3-methylbut-2-enyl)piperidine-1-sulfonamide?
The IUPAC name of (3S)-N-ethyl-3-(hydroxymethyl)-N-methyl-3-(3-methylbut-2-enyl)piperidine-1-sulfonamide (CID 97132807) is (3S)-N-ethyl-3-(hydroxymethyl)-N-methyl-3-(3-methylbut-2-enyl)piperidine-1-sulfonamide.
What is the SMILES notation for (3S)-N-ethyl-3-(hydroxymethyl)-N-methyl-3-(3-methylbut-2-enyl)piperidine-1-sulfonamide?
The canonical SMILES for (3S)-N-ethyl-3-(hydroxymethyl)-N-methyl-3-(3-methylbut-2-enyl)piperidine-1-sulfonamide is CCN(C)S(=O)(=O)N1CCC[C@](CO)(CC=C(C)C)C1.
What is the InChIKey of (3S)-N-ethyl-3-(hydroxymethyl)-N-methyl-3-(3-methylbut-2-enyl)piperidine-1-sulfonamide?
The InChIKey is LAPWEUYDENKWFU-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H28N2O3S/c1-5-15(4)20(18,19)16-10-6-8-14(11-16,12-17)9-7-13(2)3/h7,17H,5-6,8-12H2,1-4H3/t14-/m0/s1.
What are the key properties of (3S)-N-ethyl-3-(hydroxymethyl)-N-methyl-3-(3-methylbut-2-enyl)piperidine-1-sulfonamide?
(3S)-N-ethyl-3-(hydroxymethyl)-N-methyl-3-(3-methylbut-2-enyl)piperidine-1-sulfonamide has a molecular weight of 304.46 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-ethyl-3-(hydroxymethyl)-N-methyl-3-(3-methylbut-2-enyl)piperidine-1-sulfonamide is sourced from PubChem (CID 97132807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).