N-(oxan-4-ylmethyl)-N-piperidin-4-yl-2-sulfanylethanesulfonamide

C13H26N2O3S2 — CID 123583003

IUPACN-(oxan-4-ylmethyl)-N-piperidin-4-yl-2-sulfanylethanesulfonamide
SMILESO=S(=O)(CCS)N(CC1CCOCC1)C1CCNCC1
InChIInChI=1S/C13H26N2O3S2/c16-20(17,10-9-19)15(13-1-5-14-6-2-13)11-12-3-7-18-8-4-12/h12-14,19H,1-11H2
InChIKeySDFOCSWUUBFULY-UHFFFAOYSA-N
MW322.50 g/mol
LogP0.73
Rot. Bonds6

About N-(oxan-4-ylmethyl)-N-piperidin-4-yl-2-sulfanylethanesulfonamide

N-(oxan-4-ylmethyl)-N-piperidin-4-yl-2-sulfanylethanesulfonamide (PubChem CID 123583003) has the molecular formula C13H26N2O3S2 and a molecular weight of 322.50 g/mol. Its IUPAC name is N-(oxan-4-ylmethyl)-N-piperidin-4-yl-2-sulfanylethanesulfonamide.

Molecular Properties

Compound NameN-(oxan-4-ylmethyl)-N-piperidin-4-yl-2-sulfanylethanesulfonamide
PubChem CID123583003
Molecular FormulaC13H26N2O3S2
Molecular Weight322.50 g/mol
Exact Mass322.14
IUPAC NameN-(oxan-4-ylmethyl)-N-piperidin-4-yl-2-sulfanylethanesulfonamide
SMILESO=S(=O)(CCS)N(CC1CCOCC1)C1CCNCC1
InChIInChI=1S/C13H26N2O3S2/c16-20(17,10-9-19)15(13-1-5-14-6-2-13)11-12-3-7-18-8-4-12/h12-14,19H,1-11H2
InChIKeySDFOCSWUUBFULY-UHFFFAOYSA-N
XLogP0.73
TPSA58.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-(oxan-4-ylmethyl)-N-piperidin-4-yl-2-sulfanylethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(oxan-4-ylmethyl)-N-piperidin-4-yl-2-sulfanylethanesulfonamide?
The IUPAC name of N-(oxan-4-ylmethyl)-N-piperidin-4-yl-2-sulfanylethanesulfonamide (CID 123583003) is N-(oxan-4-ylmethyl)-N-piperidin-4-yl-2-sulfanylethanesulfonamide.
What is the SMILES notation for N-(oxan-4-ylmethyl)-N-piperidin-4-yl-2-sulfanylethanesulfonamide?
The canonical SMILES for N-(oxan-4-ylmethyl)-N-piperidin-4-yl-2-sulfanylethanesulfonamide is O=S(=O)(CCS)N(CC1CCOCC1)C1CCNCC1.
What is the InChIKey of N-(oxan-4-ylmethyl)-N-piperidin-4-yl-2-sulfanylethanesulfonamide?
The InChIKey is SDFOCSWUUBFULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3S2/c16-20(17,10-9-19)15(13-1-5-14-6-2-13)11-12-3-7-18-8-4-12/h12-14,19H,1-11H2.
What are the key properties of N-(oxan-4-ylmethyl)-N-piperidin-4-yl-2-sulfanylethanesulfonamide?
N-(oxan-4-ylmethyl)-N-piperidin-4-yl-2-sulfanylethanesulfonamide has a molecular weight of 322.50 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-4-ylmethyl)-N-piperidin-4-yl-2-sulfanylethanesulfonamide is sourced from PubChem (CID 123583003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).