3-[[4-(2-morpholin-4-yl-4-pyridinyl)pyrimidin-2-yl]amino]benzenesulfonamide

C19H20N6O3S — CID 71454941

IUPAC3-[[4-(2-morpholin-4-yl-4-pyridinyl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2nccc(-c3ccnc(N4CCOCC4)c3)n2)c1
InChIInChI=1S/C19H20N6O3S/c20-29(26,27)16-3-1-2-15(13-16)23-19-22-7-5-17(24-19)14-4-6-21-18(12-14)25-8-10-28-11-9-25/h1-7,12-13H,8-11H2,(H2,20,26,27)(H,22,23,24)
InChIKeySUIVLXMKJVEBQK-UHFFFAOYSA-N
MW412.48 g/mol
LogP1.77
Rot. Bonds5

About 3-[[4-(2-morpholin-4-yl-4-pyridinyl)pyrimidin-2-yl]amino]benzenesulfonamide

3-[[4-(2-morpholin-4-yl-4-pyridinyl)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 71454941) has the molecular formula C19H20N6O3S and a molecular weight of 412.48 g/mol. Its IUPAC name is 3-[[4-(2-morpholin-4-yl-4-pyridinyl)pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-(2-morpholin-4-yl-4-pyridinyl)pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID71454941
Molecular FormulaC19H20N6O3S
Molecular Weight412.48 g/mol
Exact Mass412.13
IUPAC Name3-[[4-(2-morpholin-4-yl-4-pyridinyl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2nccc(-c3ccnc(N4CCOCC4)c3)n2)c1
InChIInChI=1S/C19H20N6O3S/c20-29(26,27)16-3-1-2-15(13-16)23-19-22-7-5-17(24-19)14-4-6-21-18(12-14)25-8-10-28-11-9-25/h1-7,12-13H,8-11H2,(H2,20,26,27)(H,22,23,24)
InChIKeySUIVLXMKJVEBQK-UHFFFAOYSA-N
XLogP1.77
TPSA123.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-morpholin-4-yl-4-pyridinyl)pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-(2-morpholin-4-yl-4-pyridinyl)pyrimidin-2-yl]amino]benzenesulfonamide (CID 71454941) is 3-[[4-(2-morpholin-4-yl-4-pyridinyl)pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-(2-morpholin-4-yl-4-pyridinyl)pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-(2-morpholin-4-yl-4-pyridinyl)pyrimidin-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1cccc(Nc2nccc(-c3ccnc(N4CCOCC4)c3)n2)c1.
What is the InChIKey of 3-[[4-(2-morpholin-4-yl-4-pyridinyl)pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is SUIVLXMKJVEBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3S/c20-29(26,27)16-3-1-2-15(13-16)23-19-22-7-5-17(24-19)14-4-6-21-18(12-14)25-8-10-28-11-9-25/h1-7,12-13H,8-11H2,(H2,20,26,27)(H,22,23,24).
What are the key properties of 3-[[4-(2-morpholin-4-yl-4-pyridinyl)pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[4-(2-morpholin-4-yl-4-pyridinyl)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 412.48 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-morpholin-4-yl-4-pyridinyl)pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 71454941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).