1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(4-methylsulfonylphenyl)-1-phenylurea

C32H35N5O6S2 — CID 66814638

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

1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(4-methylsulfonylphenyl)-1-phenylurea (PubChem CID 66814638) has the molecular formula C32H35N5O6S2 and a molecular weight of 649.80 g/mol. Its IUPAC name is 1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(4-methylsulfonylphenyl)-1-phenylurea.

Molecular Properties

• Compound Name: 1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(4-methylsulfonylphenyl)-1-phenylurea
• PubChem CID: 66814638
• Molecular Formula: C32H35N5O6S2
• Molecular Weight: 649.80 g/mol
• Exact Mass: 649.20
• IUPAC Name: 1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(4-methylsulfonylphenyl)-1-phenylurea
• SMILES: CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(C(=O)Nc4ccc(S(C)(=O)=O)cc4)c4ccccc4)CC3)cn2)cc1
• InChI: InChI=1S/C32H35N5O6S2/c1-44(39,40)30-15-11-25(12-16-30)34-32(38)37(27-6-4-3-5-7-27)28-18-20-36(21-19-28)23-24-8-17-31(33-22-24)43-29-13-9-26(10-14-29)35-45(2,41)42/h3-17,22,28,35H,18-21,23H2,1-2H3,(H,34,38)
• InChIKey: AICUXSCQCAUSEX-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 138.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.80
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(4-methylsulfonylphenyl)-1-phenylurea (CID 66814638) is 1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(4-methylsulfonylphenyl)-1-phenylurea.

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

The canonical SMILES for 1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(4-methylsulfonylphenyl)-1-phenylurea is CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(C(=O)Nc4ccc(S(C)(=O)=O)cc4)c4ccccc4)CC3)cn2)cc1.

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

The InChIKey is AICUXSCQCAUSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O6S2/c1-44(39,40)30-15-11-25(12-16-30)34-32(38)37(27-6-4-3-5-7-27)28-18-20-36(21-19-28)23-24-8-17-31(33-22-24)43-29-13-9-26(10-14-29)35-45(2,41)42/h3-17,22,28,35H,18-21,23H2,1-2H3,(H,34,38).

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

1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(4-methylsulfonylphenyl)-1-phenylurea has a molecular weight of 649.80 g/mol, XLogP of 5.35, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(4-methylsulfonylphenyl)-1-phenylurea is sourced from PubChem (CID 66814638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).