3-[[4-(2-piperidin-1-yl-4-pyridinyl)pyrimidin-2-yl]amino]benzenesulfonamide

C20H22N6O2S — CID 71456727

IUPAC3-[[4-(2-piperidin-1-yl-4-pyridinyl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2nccc(-c3ccnc(N4CCCCC4)c3)n2)c1
InChIInChI=1S/C20H22N6O2S/c21-29(27,28)17-6-4-5-16(14-17)24-20-23-10-8-18(25-20)15-7-9-22-19(13-15)26-11-2-1-3-12-26/h4-10,13-14H,1-3,11-12H2,(H2,21,27,28)(H,23,24,25)
InChIKeyCZDONRYGQBBPBK-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.92
Rot. Bonds5

About 3-[[4-(2-piperidin-1-yl-4-pyridinyl)pyrimidin-2-yl]amino]benzenesulfonamide

3-[[4-(2-piperidin-1-yl-4-pyridinyl)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 71456727) has the molecular formula C20H22N6O2S and a molecular weight of 410.50 g/mol. Its IUPAC name is 3-[[4-(2-piperidin-1-yl-4-pyridinyl)pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-(2-piperidin-1-yl-4-pyridinyl)pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID71456727
Molecular FormulaC20H22N6O2S
Molecular Weight410.50 g/mol
Exact Mass410.15
IUPAC Name3-[[4-(2-piperidin-1-yl-4-pyridinyl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2nccc(-c3ccnc(N4CCCCC4)c3)n2)c1
InChIInChI=1S/C20H22N6O2S/c21-29(27,28)17-6-4-5-16(14-17)24-20-23-10-8-18(25-20)15-7-9-22-19(13-15)26-11-2-1-3-12-26/h4-10,13-14H,1-3,11-12H2,(H2,21,27,28)(H,23,24,25)
InChIKeyCZDONRYGQBBPBK-UHFFFAOYSA-N
XLogP2.92
TPSA114.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-piperidin-1-yl-4-pyridinyl)pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-(2-piperidin-1-yl-4-pyridinyl)pyrimidin-2-yl]amino]benzenesulfonamide (CID 71456727) is 3-[[4-(2-piperidin-1-yl-4-pyridinyl)pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-(2-piperidin-1-yl-4-pyridinyl)pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-(2-piperidin-1-yl-4-pyridinyl)pyrimidin-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1cccc(Nc2nccc(-c3ccnc(N4CCCCC4)c3)n2)c1.
What is the InChIKey of 3-[[4-(2-piperidin-1-yl-4-pyridinyl)pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is CZDONRYGQBBPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2S/c21-29(27,28)17-6-4-5-16(14-17)24-20-23-10-8-18(25-20)15-7-9-22-19(13-15)26-11-2-1-3-12-26/h4-10,13-14H,1-3,11-12H2,(H2,21,27,28)(H,23,24,25).
What are the key properties of 3-[[4-(2-piperidin-1-yl-4-pyridinyl)pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[4-(2-piperidin-1-yl-4-pyridinyl)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 410.50 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-piperidin-1-yl-4-pyridinyl)pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 71456727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).