2-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-sulfonamide

C21H23Cl2FN6O2S — CID 66550336

IUPAC2-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-sulfonamide
SMILESCC(NS(=O)(=O)c1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C21H23Cl2FN6O2S/c1-12(19-16(22)2-3-17(24)20(19)23)29-33(31,32)18-8-13(9-27-21(18)25)14-10-28-30(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26,29H,4-7H2,1H3,(H2,25,27)
InChIKeyYJRGTJGQUSGNNP-UHFFFAOYSA-N
MW513.43 g/mol
LogP3.94
Rot. Bonds6

About 2-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-sulfonamide

2-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-sulfonamide (PubChem CID 66550336) has the molecular formula C21H23Cl2FN6O2S and a molecular weight of 513.43 g/mol. Its IUPAC name is 2-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-sulfonamide.

Molecular Properties

Compound Name2-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-sulfonamide
PubChem CID66550336
Molecular FormulaC21H23Cl2FN6O2S
Molecular Weight513.43 g/mol
Exact Mass512.10
IUPAC Name2-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-sulfonamide
SMILESCC(NS(=O)(=O)c1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C21H23Cl2FN6O2S/c1-12(19-16(22)2-3-17(24)20(19)23)29-33(31,32)18-8-13(9-27-21(18)25)14-10-28-30(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26,29H,4-7H2,1H3,(H2,25,27)
InChIKeyYJRGTJGQUSGNNP-UHFFFAOYSA-N
XLogP3.94
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.43
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-sulfonamide?
The IUPAC name of 2-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-sulfonamide (CID 66550336) is 2-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-sulfonamide.
What is the SMILES notation for 2-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-sulfonamide?
The canonical SMILES for 2-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-sulfonamide is CC(NS(=O)(=O)c1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 2-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-sulfonamide?
The InChIKey is YJRGTJGQUSGNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2FN6O2S/c1-12(19-16(22)2-3-17(24)20(19)23)29-33(31,32)18-8-13(9-27-21(18)25)14-10-28-30(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26,29H,4-7H2,1H3,(H2,25,27).
What are the key properties of 2-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-sulfonamide?
2-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-sulfonamide has a molecular weight of 513.43 g/mol, XLogP of 3.94, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-sulfonamide is sourced from PubChem (CID 66550336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).