1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-(pyridin-2-ylmethyl)urea

C32H36N6O4S — CID 67038050

About 1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-(pyridin-2-ylmethyl)urea

1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-(pyridin-2-ylmethyl)urea (PubChem CID 67038050) has the molecular formula C32H36N6O4S and a molecular weight of 600.75 g/mol. Its IUPAC name is 1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-(pyridin-2-ylmethyl)urea.

Molecular Properties

• Compound Name: 1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-(pyridin-2-ylmethyl)urea
• PubChem CID: 67038050
• Molecular Formula: C32H36N6O4S
• Molecular Weight: 600.75 g/mol
• Exact Mass: 600.25
• IUPAC Name: 1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-(pyridin-2-ylmethyl)urea
• SMILES: Cc1ccc(NC(=O)N(Cc2ccccn2)C2CCN(Cc3ccc(Oc4ccc(NS(C)(=O)=O)cc4)cc3)CC2)cn1
• InChI: InChI=1S/C32H36N6O4S/c1-24-6-9-27(21-34-24)35-32(39)38(23-28-5-3-4-18-33-28)29-16-19-37(20-17-29)22-25-7-12-30(13-8-25)42-31-14-10-26(11-15-31)36-43(2,40)41/h3-15,18,21,29,36H,16-17,19-20,22-23H2,1-2H3,(H,35,39)
• InChIKey: YLWZNHFCXIWNJC-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 116.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.75
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-(pyridin-2-ylmethyl)urea?

The IUPAC name of 1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-(pyridin-2-ylmethyl)urea (CID 67038050) is 1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-(pyridin-2-ylmethyl)urea.

What is the SMILES notation for 1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-(pyridin-2-ylmethyl)urea?

The canonical SMILES for 1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-(pyridin-2-ylmethyl)urea is Cc1ccc(NC(=O)N(Cc2ccccn2)C2CCN(Cc3ccc(Oc4ccc(NS(C)(=O)=O)cc4)cc3)CC2)cn1.

What is the InChIKey of 1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-(pyridin-2-ylmethyl)urea?

The InChIKey is YLWZNHFCXIWNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O4S/c1-24-6-9-27(21-34-24)35-32(39)38(23-28-5-3-4-18-33-28)29-16-19-37(20-17-29)22-25-7-12-30(13-8-25)42-31-14-10-26(11-15-31)36-43(2,40)41/h3-15,18,21,29,36H,16-17,19-20,22-23H2,1-2H3,(H,35,39).

What are the key properties of 1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-(pyridin-2-ylmethyl)urea?

1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-(pyridin-2-ylmethyl)urea has a molecular weight of 600.75 g/mol, XLogP of 5.65, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-(pyridin-2-ylmethyl)urea is sourced from PubChem (CID 67038050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).