N-(4-fluorophenyl)-6-[(3-hydroxy-1-methylsulfonylpiperidin-4-yl)amino]-N-(2-methylpropyl)pyridine-3-sulfonamide

C21H29FN4O5S2 — CID 118526852

IUPACN-(4-fluorophenyl)-6-[(3-hydroxy-1-methylsulfonylpiperidin-4-yl)amino]-N-(2-methylpropyl)pyridine-3-sulfonamide
SMILESCC(C)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(NC2CCN(S(C)(=O)=O)CC2O)nc1
InChIInChI=1S/C21H29FN4O5S2/c1-15(2)13-26(17-6-4-16(22)5-7-17)33(30,31)18-8-9-21(23-12-18)24-19-10-11-25(14-20(19)27)32(3,28)29/h4-9,12,15,19-20,27H,10-11,13-14H2,1-3H3,(H,23,24)
InChIKeyPRRHYVZWOQNREY-UHFFFAOYSA-N
MW500.62 g/mol
LogP1.88
Rot. Bonds8

About N-(4-fluorophenyl)-6-[(3-hydroxy-1-methylsulfonylpiperidin-4-yl)amino]-N-(2-methylpropyl)pyridine-3-sulfonamide

N-(4-fluorophenyl)-6-[(3-hydroxy-1-methylsulfonylpiperidin-4-yl)amino]-N-(2-methylpropyl)pyridine-3-sulfonamide (PubChem CID 118526852) has the molecular formula C21H29FN4O5S2 and a molecular weight of 500.62 g/mol. Its IUPAC name is N-(4-fluorophenyl)-6-[(3-hydroxy-1-methylsulfonylpiperidin-4-yl)amino]-N-(2-methylpropyl)pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-6-[(3-hydroxy-1-methylsulfonylpiperidin-4-yl)amino]-N-(2-methylpropyl)pyridine-3-sulfonamide
PubChem CID118526852
Molecular FormulaC21H29FN4O5S2
Molecular Weight500.62 g/mol
Exact Mass500.16
IUPAC NameN-(4-fluorophenyl)-6-[(3-hydroxy-1-methylsulfonylpiperidin-4-yl)amino]-N-(2-methylpropyl)pyridine-3-sulfonamide
SMILESCC(C)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(NC2CCN(S(C)(=O)=O)CC2O)nc1
InChIInChI=1S/C21H29FN4O5S2/c1-15(2)13-26(17-6-4-16(22)5-7-17)33(30,31)18-8-9-21(23-12-18)24-19-10-11-25(14-20(19)27)32(3,28)29/h4-9,12,15,19-20,27H,10-11,13-14H2,1-3H3,(H,23,24)
InChIKeyPRRHYVZWOQNREY-UHFFFAOYSA-N
XLogP1.88
TPSA119.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.62
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-6-[(3-hydroxy-1-methylsulfonylpiperidin-4-yl)amino]-N-(2-methylpropyl)pyridine-3-sulfonamide?
The IUPAC name of N-(4-fluorophenyl)-6-[(3-hydroxy-1-methylsulfonylpiperidin-4-yl)amino]-N-(2-methylpropyl)pyridine-3-sulfonamide (CID 118526852) is N-(4-fluorophenyl)-6-[(3-hydroxy-1-methylsulfonylpiperidin-4-yl)amino]-N-(2-methylpropyl)pyridine-3-sulfonamide.
What is the SMILES notation for N-(4-fluorophenyl)-6-[(3-hydroxy-1-methylsulfonylpiperidin-4-yl)amino]-N-(2-methylpropyl)pyridine-3-sulfonamide?
The canonical SMILES for N-(4-fluorophenyl)-6-[(3-hydroxy-1-methylsulfonylpiperidin-4-yl)amino]-N-(2-methylpropyl)pyridine-3-sulfonamide is CC(C)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(NC2CCN(S(C)(=O)=O)CC2O)nc1.
What is the InChIKey of N-(4-fluorophenyl)-6-[(3-hydroxy-1-methylsulfonylpiperidin-4-yl)amino]-N-(2-methylpropyl)pyridine-3-sulfonamide?
The InChIKey is PRRHYVZWOQNREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O5S2/c1-15(2)13-26(17-6-4-16(22)5-7-17)33(30,31)18-8-9-21(23-12-18)24-19-10-11-25(14-20(19)27)32(3,28)29/h4-9,12,15,19-20,27H,10-11,13-14H2,1-3H3,(H,23,24).
What are the key properties of N-(4-fluorophenyl)-6-[(3-hydroxy-1-methylsulfonylpiperidin-4-yl)amino]-N-(2-methylpropyl)pyridine-3-sulfonamide?
N-(4-fluorophenyl)-6-[(3-hydroxy-1-methylsulfonylpiperidin-4-yl)amino]-N-(2-methylpropyl)pyridine-3-sulfonamide has a molecular weight of 500.62 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-6-[(3-hydroxy-1-methylsulfonylpiperidin-4-yl)amino]-N-(2-methylpropyl)pyridine-3-sulfonamide is sourced from PubChem (CID 118526852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).