1-butyl-3-(2-chlorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea

C30H37ClN4O4S — CID 67038377

About 1-butyl-3-(2-chlorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea

1-butyl-3-(2-chlorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea (PubChem CID 67038377) has the molecular formula C30H37ClN4O4S and a molecular weight of 585.17 g/mol. Its IUPAC name is 1-butyl-3-(2-chlorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea.

Molecular Properties

• Compound Name: 1-butyl-3-(2-chlorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
• PubChem CID: 67038377
• Molecular Formula: C30H37ClN4O4S
• Molecular Weight: 585.17 g/mol
• Exact Mass: 584.22
• IUPAC Name: 1-butyl-3-(2-chlorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
• SMILES: CCCCN(C(=O)Nc1ccccc1Cl)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1
• InChI: InChI=1S/C30H37ClN4O4S/c1-3-4-19-35(30(36)32-29-8-6-5-7-28(29)31)25-17-20-34(21-18-25)22-23-9-13-26(14-10-23)39-27-15-11-24(12-16-27)33-40(2,37)38/h5-16,25,33H,3-4,17-22H2,1-2H3,(H,32,36)
• InChIKey: BBDFUPMMNLTKOV-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.17
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2-chlorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea?

The IUPAC name of 1-butyl-3-(2-chlorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea (CID 67038377) is 1-butyl-3-(2-chlorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea.

What is the SMILES notation for 1-butyl-3-(2-chlorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea?

The canonical SMILES for 1-butyl-3-(2-chlorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea is CCCCN(C(=O)Nc1ccccc1Cl)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1.

What is the InChIKey of 1-butyl-3-(2-chlorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea?

The InChIKey is BBDFUPMMNLTKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN4O4S/c1-3-4-19-35(30(36)32-29-8-6-5-7-28(29)31)25-17-20-34(21-18-25)22-23-9-13-26(14-10-23)39-27-15-11-24(12-16-27)33-40(2,37)38/h5-16,25,33H,3-4,17-22H2,1-2H3,(H,32,36).

What are the key properties of 1-butyl-3-(2-chlorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea?

1-butyl-3-(2-chlorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea has a molecular weight of 585.17 g/mol, XLogP of 6.80, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-3-(2-chlorophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea is sourced from PubChem (CID 67038377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).