2-(4-aminophenyl)sulfanyl-N-piperidin-1-ylethanesulfonamide

C13H21N3O2S2 — CID 83012669

IUPAC2-(4-aminophenyl)sulfanyl-N-piperidin-1-ylethanesulfonamide
SMILESNc1ccc(SCCS(=O)(=O)NN2CCCCC2)cc1
InChIInChI=1S/C13H21N3O2S2/c14-12-4-6-13(7-5-12)19-10-11-20(17,18)15-16-8-2-1-3-9-16/h4-7,15H,1-3,8-11,14H2
InChIKeyAZUXGLCXEAEWJB-UHFFFAOYSA-N
MW315.46 g/mol
LogP1.68
Rot. Bonds6

About 2-(4-aminophenyl)sulfanyl-N-piperidin-1-ylethanesulfonamide

2-(4-aminophenyl)sulfanyl-N-piperidin-1-ylethanesulfonamide (PubChem CID 83012669) has the molecular formula C13H21N3O2S2 and a molecular weight of 315.46 g/mol. Its IUPAC name is 2-(4-aminophenyl)sulfanyl-N-piperidin-1-ylethanesulfonamide.

Molecular Properties

Compound Name2-(4-aminophenyl)sulfanyl-N-piperidin-1-ylethanesulfonamide
PubChem CID83012669
Molecular FormulaC13H21N3O2S2
Molecular Weight315.46 g/mol
Exact Mass315.11
IUPAC Name2-(4-aminophenyl)sulfanyl-N-piperidin-1-ylethanesulfonamide
SMILESNc1ccc(SCCS(=O)(=O)NN2CCCCC2)cc1
InChIInChI=1S/C13H21N3O2S2/c14-12-4-6-13(7-5-12)19-10-11-20(17,18)15-16-8-2-1-3-9-16/h4-7,15H,1-3,8-11,14H2
InChIKeyAZUXGLCXEAEWJB-UHFFFAOYSA-N
XLogP1.68
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)sulfanyl-N-piperidin-1-ylethanesulfonamide?
The IUPAC name of 2-(4-aminophenyl)sulfanyl-N-piperidin-1-ylethanesulfonamide (CID 83012669) is 2-(4-aminophenyl)sulfanyl-N-piperidin-1-ylethanesulfonamide.
What is the SMILES notation for 2-(4-aminophenyl)sulfanyl-N-piperidin-1-ylethanesulfonamide?
The canonical SMILES for 2-(4-aminophenyl)sulfanyl-N-piperidin-1-ylethanesulfonamide is Nc1ccc(SCCS(=O)(=O)NN2CCCCC2)cc1.
What is the InChIKey of 2-(4-aminophenyl)sulfanyl-N-piperidin-1-ylethanesulfonamide?
The InChIKey is AZUXGLCXEAEWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S2/c14-12-4-6-13(7-5-12)19-10-11-20(17,18)15-16-8-2-1-3-9-16/h4-7,15H,1-3,8-11,14H2.
What are the key properties of 2-(4-aminophenyl)sulfanyl-N-piperidin-1-ylethanesulfonamide?
2-(4-aminophenyl)sulfanyl-N-piperidin-1-ylethanesulfonamide has a molecular weight of 315.46 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)sulfanyl-N-piperidin-1-ylethanesulfonamide is sourced from PubChem (CID 83012669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).