1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1,3-diphenylurea

C31H33N5O4S — CID 66814655

About 1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1,3-diphenylurea

1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1,3-diphenylurea (PubChem CID 66814655) has the molecular formula C31H33N5O4S and a molecular weight of 571.70 g/mol. Its IUPAC name is 1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1,3-diphenylurea.

Molecular Properties

• Compound Name: 1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1,3-diphenylurea
• PubChem CID: 66814655
• Molecular Formula: C31H33N5O4S
• Molecular Weight: 571.70 g/mol
• Exact Mass: 571.23
• IUPAC Name: 1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1,3-diphenylurea
• SMILES: CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(C(=O)Nc4ccccc4)c4ccccc4)CC3)cn2)cc1
• InChI: InChI=1S/C31H33N5O4S/c1-41(38,39)34-26-13-15-29(16-14-26)40-30-17-12-24(22-32-30)23-35-20-18-28(19-21-35)36(27-10-6-3-7-11-27)31(37)33-25-8-4-2-5-9-25/h2-17,22,28,34H,18-21,23H2,1H3,(H,33,37)
• InChIKey: DZULZVFGVXGLQH-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.70
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1,3-diphenylurea?

The IUPAC name of 1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1,3-diphenylurea (CID 66814655) is 1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1,3-diphenylurea.

What is the SMILES notation for 1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1,3-diphenylurea?

The canonical SMILES for 1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1,3-diphenylurea is CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(C(=O)Nc4ccccc4)c4ccccc4)CC3)cn2)cc1.

What is the InChIKey of 1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1,3-diphenylurea?

The InChIKey is DZULZVFGVXGLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O4S/c1-41(38,39)34-26-13-15-29(16-14-26)40-30-17-12-24(22-32-30)23-35-20-18-28(19-21-35)36(27-10-6-3-7-11-27)31(37)33-25-8-4-2-5-9-25/h2-17,22,28,34H,18-21,23H2,1H3,(H,33,37).

What are the key properties of 1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1,3-diphenylurea?

1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1,3-diphenylurea has a molecular weight of 571.70 g/mol, XLogP of 5.95, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1,3-diphenylurea is sourced from PubChem (CID 66814655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).