1-butyl-3-(3-ethylphenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea

C32H42N4O4S — CID 67038204

About 1-butyl-3-(3-ethylphenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea

1-butyl-3-(3-ethylphenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea (PubChem CID 67038204) has the molecular formula C32H42N4O4S and a molecular weight of 578.78 g/mol. Its IUPAC name is 1-butyl-3-(3-ethylphenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea.

Molecular Properties

• Compound Name: 1-butyl-3-(3-ethylphenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
• PubChem CID: 67038204
• Molecular Formula: C32H42N4O4S
• Molecular Weight: 578.78 g/mol
• Exact Mass: 578.29
• IUPAC Name: 1-butyl-3-(3-ethylphenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
• SMILES: CCCCN(C(=O)Nc1cccc(CC)c1)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1
• InChI: InChI=1S/C32H42N4O4S/c1-4-6-20-36(32(37)33-28-9-7-8-25(5-2)23-28)29-18-21-35(22-19-29)24-26-10-14-30(15-11-26)40-31-16-12-27(13-17-31)34-41(3,38)39/h7-17,23,29,34H,4-6,18-22,24H2,1-3H3,(H,33,37)
• InChIKey: QKAIIDYEECAXJT-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.78
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(3-ethylphenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea?

The IUPAC name of 1-butyl-3-(3-ethylphenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea (CID 67038204) is 1-butyl-3-(3-ethylphenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea.

What is the SMILES notation for 1-butyl-3-(3-ethylphenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea?

The canonical SMILES for 1-butyl-3-(3-ethylphenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea is CCCCN(C(=O)Nc1cccc(CC)c1)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1.

What is the InChIKey of 1-butyl-3-(3-ethylphenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea?

The InChIKey is QKAIIDYEECAXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O4S/c1-4-6-20-36(32(37)33-28-9-7-8-25(5-2)23-28)29-18-21-35(22-19-29)24-26-10-14-30(15-11-26)40-31-16-12-27(13-17-31)34-41(3,38)39/h7-17,23,29,34H,4-6,18-22,24H2,1-3H3,(H,33,37).

What are the key properties of 1-butyl-3-(3-ethylphenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea?

1-butyl-3-(3-ethylphenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea has a molecular weight of 578.78 g/mol, XLogP of 6.71, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-3-(3-ethylphenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea is sourced from PubChem (CID 67038204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).