N-(4-fluorophenyl)-N-(2-methylpropyl)-5-[(1-methylsulfinylpiperidin-4-yl)amino]pyridine-2-sulfonamide

C21H29FN4O3S2 — CID 90227531

IUPACN-(4-fluorophenyl)-N-(2-methylpropyl)-5-[(1-methylsulfinylpiperidin-4-yl)amino]pyridine-2-sulfonamide
SMILESCC(C)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(NC2CCN(S(C)=O)CC2)cn1
InChIInChI=1S/C21H29FN4O3S2/c1-16(2)15-26(20-7-4-17(22)5-8-20)31(28,29)21-9-6-19(14-23-21)24-18-10-12-25(13-11-18)30(3)27/h4-9,14,16,18,24H,10-13,15H2,1-3H3
InChIKeyLNYOIOUHOIZCFV-UHFFFAOYSA-N
MW468.62 g/mol
LogP3.24
Rot. Bonds8

About N-(4-fluorophenyl)-N-(2-methylpropyl)-5-[(1-methylsulfinylpiperidin-4-yl)amino]pyridine-2-sulfonamide

N-(4-fluorophenyl)-N-(2-methylpropyl)-5-[(1-methylsulfinylpiperidin-4-yl)amino]pyridine-2-sulfonamide (PubChem CID 90227531) has the molecular formula C21H29FN4O3S2 and a molecular weight of 468.62 g/mol. Its IUPAC name is N-(4-fluorophenyl)-N-(2-methylpropyl)-5-[(1-methylsulfinylpiperidin-4-yl)amino]pyridine-2-sulfonamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-N-(2-methylpropyl)-5-[(1-methylsulfinylpiperidin-4-yl)amino]pyridine-2-sulfonamide
PubChem CID90227531
Molecular FormulaC21H29FN4O3S2
Molecular Weight468.62 g/mol
Exact Mass468.17
IUPAC NameN-(4-fluorophenyl)-N-(2-methylpropyl)-5-[(1-methylsulfinylpiperidin-4-yl)amino]pyridine-2-sulfonamide
SMILESCC(C)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(NC2CCN(S(C)=O)CC2)cn1
InChIInChI=1S/C21H29FN4O3S2/c1-16(2)15-26(20-7-4-17(22)5-8-20)31(28,29)21-9-6-19(14-23-21)24-18-10-12-25(13-11-18)30(3)27/h4-9,14,16,18,24H,10-13,15H2,1-3H3
InChIKeyLNYOIOUHOIZCFV-UHFFFAOYSA-N
XLogP3.24
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(4-fluorophenyl)-N-(2-methylpropyl)-5-[(1-methylsulfinylpiperidin-4-yl)amino]pyridine-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-fluorophenyl)-N-(2-methylpropyl)-5-[(1-methylsulfinylpiperidin-4-yl)amino]pyridine-2-sulfonamide?
The IUPAC name of N-(4-fluorophenyl)-N-(2-methylpropyl)-5-[(1-methylsulfinylpiperidin-4-yl)amino]pyridine-2-sulfonamide (CID 90227531) is N-(4-fluorophenyl)-N-(2-methylpropyl)-5-[(1-methylsulfinylpiperidin-4-yl)amino]pyridine-2-sulfonamide.
What is the SMILES notation for N-(4-fluorophenyl)-N-(2-methylpropyl)-5-[(1-methylsulfinylpiperidin-4-yl)amino]pyridine-2-sulfonamide?
The canonical SMILES for N-(4-fluorophenyl)-N-(2-methylpropyl)-5-[(1-methylsulfinylpiperidin-4-yl)amino]pyridine-2-sulfonamide is CC(C)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(NC2CCN(S(C)=O)CC2)cn1.
What is the InChIKey of N-(4-fluorophenyl)-N-(2-methylpropyl)-5-[(1-methylsulfinylpiperidin-4-yl)amino]pyridine-2-sulfonamide?
The InChIKey is LNYOIOUHOIZCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O3S2/c1-16(2)15-26(20-7-4-17(22)5-8-20)31(28,29)21-9-6-19(14-23-21)24-18-10-12-25(13-11-18)30(3)27/h4-9,14,16,18,24H,10-13,15H2,1-3H3.
What are the key properties of N-(4-fluorophenyl)-N-(2-methylpropyl)-5-[(1-methylsulfinylpiperidin-4-yl)amino]pyridine-2-sulfonamide?
N-(4-fluorophenyl)-N-(2-methylpropyl)-5-[(1-methylsulfinylpiperidin-4-yl)amino]pyridine-2-sulfonamide has a molecular weight of 468.62 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-N-(2-methylpropyl)-5-[(1-methylsulfinylpiperidin-4-yl)amino]pyridine-2-sulfonamide is sourced from PubChem (CID 90227531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).