N-[4-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidin-1-yl]-4-oxobutyl]thiophene-2-sulfonamide

C18H22FN3O4S2 — CID 95801021

IUPACN-[4-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidin-1-yl]-4-oxobutyl]thiophene-2-sulfonamide
SMILESO=C(CCCNS(=O)(=O)c1cccs1)N1CCC(O)(c2cccnc2F)CC1
InChIInChI=1S/C18H22FN3O4S2/c19-17-14(4-1-9-20-17)18(24)7-11-22(12-8-18)15(23)5-2-10-21-28(25,26)16-6-3-13-27-16/h1,3-4,6,9,13,21,24H,2,5,7-8,10-12H2
InChIKeyCADXYCBNVAKCAO-UHFFFAOYSA-N
MW427.52 g/mol
LogP1.85
Rot. Bonds7

About N-[4-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidin-1-yl]-4-oxobutyl]thiophene-2-sulfonamide

N-[4-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidin-1-yl]-4-oxobutyl]thiophene-2-sulfonamide (PubChem CID 95801021) has the molecular formula C18H22FN3O4S2 and a molecular weight of 427.52 g/mol. Its IUPAC name is N-[4-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidin-1-yl]-4-oxobutyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidin-1-yl]-4-oxobutyl]thiophene-2-sulfonamide
PubChem CID95801021
Molecular FormulaC18H22FN3O4S2
Molecular Weight427.52 g/mol
Exact Mass427.10
IUPAC NameN-[4-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidin-1-yl]-4-oxobutyl]thiophene-2-sulfonamide
SMILESO=C(CCCNS(=O)(=O)c1cccs1)N1CCC(O)(c2cccnc2F)CC1
InChIInChI=1S/C18H22FN3O4S2/c19-17-14(4-1-9-20-17)18(24)7-11-22(12-8-18)15(23)5-2-10-21-28(25,26)16-6-3-13-27-16/h1,3-4,6,9,13,21,24H,2,5,7-8,10-12H2
InChIKeyCADXYCBNVAKCAO-UHFFFAOYSA-N
XLogP1.85
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[4-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidin-1-yl]-4-oxobutyl]thiophene-2-sulfonamide 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-[4-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidin-1-yl]-4-oxobutyl]thiophene-2-sulfonamide?
The IUPAC name of N-[4-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidin-1-yl]-4-oxobutyl]thiophene-2-sulfonamide (CID 95801021) is N-[4-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidin-1-yl]-4-oxobutyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[4-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidin-1-yl]-4-oxobutyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[4-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidin-1-yl]-4-oxobutyl]thiophene-2-sulfonamide is O=C(CCCNS(=O)(=O)c1cccs1)N1CCC(O)(c2cccnc2F)CC1.
What is the InChIKey of N-[4-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidin-1-yl]-4-oxobutyl]thiophene-2-sulfonamide?
The InChIKey is CADXYCBNVAKCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O4S2/c19-17-14(4-1-9-20-17)18(24)7-11-22(12-8-18)15(23)5-2-10-21-28(25,26)16-6-3-13-27-16/h1,3-4,6,9,13,21,24H,2,5,7-8,10-12H2.
What are the key properties of N-[4-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidin-1-yl]-4-oxobutyl]thiophene-2-sulfonamide?
N-[4-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidin-1-yl]-4-oxobutyl]thiophene-2-sulfonamide has a molecular weight of 427.52 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidin-1-yl]-4-oxobutyl]thiophene-2-sulfonamide is sourced from PubChem (CID 95801021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).