3-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]benzenesulfonamide

C22H25N5O4S — CID 146802064

IUPAC3-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2cc(Oc3cn(C4CC4)nc3C3CCOCC3)ccn2)c1
InChIInChI=1S/C22H25N5O4S/c23-32(28,29)19-3-1-2-16(12-19)25-21-13-18(6-9-24-21)31-20-14-27(17-4-5-17)26-22(20)15-7-10-30-11-8-15/h1-3,6,9,12-15,17H,4-5,7-8,10-11H2,(H,24,25)(H2,23,28,29)
InChIKeyRYCJKBMIUYEPJJ-UHFFFAOYSA-N
MW455.54 g/mol
LogP3.69
Rot. Bonds7

About 3-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]benzenesulfonamide

3-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]benzenesulfonamide (PubChem CID 146802064) has the molecular formula C22H25N5O4S and a molecular weight of 455.54 g/mol. Its IUPAC name is 3-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]benzenesulfonamide
PubChem CID146802064
Molecular FormulaC22H25N5O4S
Molecular Weight455.54 g/mol
Exact Mass455.16
IUPAC Name3-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2cc(Oc3cn(C4CC4)nc3C3CCOCC3)ccn2)c1
InChIInChI=1S/C22H25N5O4S/c23-32(28,29)19-3-1-2-16(12-19)25-21-13-18(6-9-24-21)31-20-14-27(17-4-5-17)26-22(20)15-7-10-30-11-8-15/h1-3,6,9,12-15,17H,4-5,7-8,10-11H2,(H,24,25)(H2,23,28,29)
InChIKeyRYCJKBMIUYEPJJ-UHFFFAOYSA-N
XLogP3.69
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]benzenesulfonamide (CID 146802064) is 3-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]benzenesulfonamide is NS(=O)(=O)c1cccc(Nc2cc(Oc3cn(C4CC4)nc3C3CCOCC3)ccn2)c1.
What is the InChIKey of 3-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]benzenesulfonamide?
The InChIKey is RYCJKBMIUYEPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S/c23-32(28,29)19-3-1-2-16(12-19)25-21-13-18(6-9-24-21)31-20-14-27(17-4-5-17)26-22(20)15-7-10-30-11-8-15/h1-3,6,9,12-15,17H,4-5,7-8,10-11H2,(H,24,25)(H2,23,28,29).
What are the key properties of 3-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]benzenesulfonamide?
3-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]benzenesulfonamide has a molecular weight of 455.54 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]benzenesulfonamide is sourced from PubChem (CID 146802064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).