1-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea

C32H36N6O4S — CID 66814645

About 1-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea

1-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea (PubChem CID 66814645) has the molecular formula C32H36N6O4S and a molecular weight of 600.75 g/mol. Its IUPAC name is 1-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea.

Molecular Properties

• Compound Name: 1-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea
• PubChem CID: 66814645
• Molecular Formula: C32H36N6O4S
• Molecular Weight: 600.75 g/mol
• Exact Mass: 600.25
• IUPAC Name: 1-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea
• SMILES: Cc1ccc(NC(=O)N(c2ccccc2)C2CCN(Cc3ccc(Oc4ccc(NS(C)(=O)=O)cc4C)nc3)CC2)cn1
• InChI: InChI=1S/C32H36N6O4S/c1-23-19-26(36-43(3,40)41)12-13-30(23)42-31-14-10-25(20-34-31)22-37-17-15-29(16-18-37)38(28-7-5-4-6-8-28)32(39)35-27-11-9-24(2)33-21-27/h4-14,19-21,29,36H,15-18,22H2,1-3H3,(H,35,39)
• InChIKey: CSTQXQZIDFAGHS-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 116.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.75
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea?

The IUPAC name of 1-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea (CID 66814645) is 1-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea.

What is the SMILES notation for 1-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea?

The canonical SMILES for 1-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea is Cc1ccc(NC(=O)N(c2ccccc2)C2CCN(Cc3ccc(Oc4ccc(NS(C)(=O)=O)cc4C)nc3)CC2)cn1.

What is the InChIKey of 1-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea?

The InChIKey is CSTQXQZIDFAGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O4S/c1-23-19-26(36-43(3,40)41)12-13-30(23)42-31-14-10-25(20-34-31)22-37-17-15-29(16-18-37)38(28-7-5-4-6-8-28)32(39)35-27-11-9-24(2)33-21-27/h4-14,19-21,29,36H,15-18,22H2,1-3H3,(H,35,39).

What are the key properties of 1-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea?

1-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea has a molecular weight of 600.75 g/mol, XLogP of 5.96, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea is sourced from PubChem (CID 66814645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).