acetic acid;(3S,5S)-5-methoxypiperidine-3-sulfonamide

C14H30N2O11S — CID 162322819

IUPACacetic acid;(3S,5S)-5-methoxypiperidine-3-sulfonamide
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CO[C@@H]1CNC[C@@H](S(N)(=O)=O)C1
InChIInChI=1S/C6H14N2O3S.4C2H4O2/c1-11-5-2-6(4-8-3-5)12(7,9)10;4*1-2(3)4/h5-6,8H,2-4H2,1H3,(H2,7,9,10);4*1H3,(H,3,4)/t5-,6-;;;;/m0..../s1
InChIKeyYTJBETQEDXFTTD-UKVIHGRNSA-N
MW434.46 g/mol
LogP-0.98
Rot. Bonds2

About acetic acid;(3S,5S)-5-methoxypiperidine-3-sulfonamide

acetic acid;(3S,5S)-5-methoxypiperidine-3-sulfonamide (PubChem CID 162322819) has the molecular formula C14H30N2O11S and a molecular weight of 434.46 g/mol. Its IUPAC name is acetic acid;(3S,5S)-5-methoxypiperidine-3-sulfonamide.

Molecular Properties

Compound Nameacetic acid;(3S,5S)-5-methoxypiperidine-3-sulfonamide
PubChem CID162322819
Molecular FormulaC14H30N2O11S
Molecular Weight434.46 g/mol
Exact Mass434.16
IUPAC Nameacetic acid;(3S,5S)-5-methoxypiperidine-3-sulfonamide
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CO[C@@H]1CNC[C@@H](S(N)(=O)=O)C1
InChIInChI=1S/C6H14N2O3S.4C2H4O2/c1-11-5-2-6(4-8-3-5)12(7,9)10;4*1-2(3)4/h5-6,8H,2-4H2,1H3,(H2,7,9,10);4*1H3,(H,3,4)/t5-,6-;;;;/m0..../s1
InChIKeyYTJBETQEDXFTTD-UKVIHGRNSA-N
XLogP-0.98
TPSA230.62 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.46
LogP ≤ 5-0.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of acetic acid;(3S,5S)-5-methoxypiperidine-3-sulfonamide?
The IUPAC name of acetic acid;(3S,5S)-5-methoxypiperidine-3-sulfonamide (CID 162322819) is acetic acid;(3S,5S)-5-methoxypiperidine-3-sulfonamide.
What is the SMILES notation for acetic acid;(3S,5S)-5-methoxypiperidine-3-sulfonamide?
The canonical SMILES for acetic acid;(3S,5S)-5-methoxypiperidine-3-sulfonamide is CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CO[C@@H]1CNC[C@@H](S(N)(=O)=O)C1.
What is the InChIKey of acetic acid;(3S,5S)-5-methoxypiperidine-3-sulfonamide?
The InChIKey is YTJBETQEDXFTTD-UKVIHGRNSA-N. The full InChI is InChI=1S/C6H14N2O3S.4C2H4O2/c1-11-5-2-6(4-8-3-5)12(7,9)10;4*1-2(3)4/h5-6,8H,2-4H2,1H3,(H2,7,9,10);4*1H3,(H,3,4)/t5-,6-;;;;/m0..../s1.
What are the key properties of acetic acid;(3S,5S)-5-methoxypiperidine-3-sulfonamide?
acetic acid;(3S,5S)-5-methoxypiperidine-3-sulfonamide has a molecular weight of 434.46 g/mol, XLogP of -0.98, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(3S,5S)-5-methoxypiperidine-3-sulfonamide is sourced from PubChem (CID 162322819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).